BDMAEE – Page 66

DL-mercaptosuccinic acid

Published by BDMAEE on 2024-04-24 | Permalink

Structural formula

Business number	01G5
Molecular formula	C4H6O4S
Molecular weight	150.15
label	Thiomalic acid, thiomalic acid, Mercaptosuccinic acid, Thiosuccinic acid, Thiomalic acid, HOOCCH(SH)CH2COOH

Numbering system

CAS number:70-49-5

MDL number:MFCD00004860

EINECS number:200-736-4

RTECS number:WM8225000

BRN number:1099858

PubChem number:24889100

Physical property data

1. Properties: colorless crystals or white powder. There is an odor of sulfide

2. Density (g/mL, 25/4℃): Uncertain

3. Relative vapor density (g/mL, air=1): Uncertain

4. Melting point (ºC): 149-1505. Boiling point (ºC, normal pressure): Uncertain

6. Boiling point (ºC, 5.2kPa): Uncertain

7 . Refractive index: Uncertain

8. Flash point (ºC): Uncertain

9. Specific rotation (º): Uncertain

10. Autoignition point or ignition temperature (ºC): Uncertain

11. Vapor pressure (kPa, 25ºC): Uncertain

12. Saturated vapor pressure (kPa, 60ºC): Uncertain Determine

13. Heat of combustion (KJ/mol): Uncertain

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa ): Uncertain

16. Log value of oil-water (octanol/water) partition coefficient: Uncertain

17. Explosion upper limit (%, V/V): Uncertain

18. Lower explosion limit (%, V/V): Uncertain

19. Solubility: Easily soluble in water, alcohol, ether and acetone, almost insoluble in benzene

Toxicological data

Acute toxicity: mouse abdominal LD50: 200 mg/kg;

Ecological data

None

Molecular structure data

1. Molar refractive index: 31.56

2. Molar volume (cm³/mol): 98.2

3. Isotonic specific volume (90.2K ): 284.1

4. Surface tension (dyne/cm): 69.9

5. Polarizability (10-24cm3): 12.51

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.4

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 75.6

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 133

10. Number of isotope atoms: 0

11. Determine the atomic stereocenter Quantity: 0

12. Uncertain number of atomic stereocenters: 1

13. Determined number of chemical bond stereocenters: 0

14. Uncertain chemical bonds Number of stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed, cool, dry and protected from light.

Synthesis method

Hydration of maleic anhydride produces maleic acid, which is then reacted with hydrogen sulfide to produce this product. For laboratory preparation, 23.2g malic acid and 20g thioacetic acid can be dissolved in 80ml ethyl acetate and refluxed for 1 hour. After cooling, add 400 ml of benzene to extract, add activated carbon for decolorization, filter to remove the carbon, and recover benzene to obtain crude product. After purification, 32g of acetylthiomalic acid was obtained, with a melting point of 126°C. Further hydrolysis yields mercaptosuccinic acid.

Purpose

This product is the main component of cold perm and is also used in complex concealment, biochemical research, heavy metal detoxifier and rubber industry.

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L-(+)-anhydrous asparagine

Published by BDMAEE on 2024-04-24 | Permalink

Structural formula

Business number	01G4
Molecular formula	C4H8N2O3
Molecular weight	132.12
label	biochemical reagents, Intermediates

Numbering system

CAS number:70-47-3

MDL number:MFCD00064401

EINECS number:200-735-9

RTECS number:None

BRN number:1723527

PubChem number:24860328

Physical property data

1. Properties: white crystal. Odorless. Soluble in acid and alkali solutions, slightly soluble in water, almost insoluble in ethanol, ether, methanol and benzene.

2. Density (g/mL, 25/4℃): (d15/4) 1.404

3. Relative vapor density (g/mL, air=1): Not available Determined

4. Melting point (ºC): 234-235

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, normal pressure) 5.2kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation ( º): [a] 20/D+20.0° (in 1mol/L hydrochloric acid), -9.3° (in 1mol/L sodium hydroxide).

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturation Vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (% , V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Soluble in acid and alkali solutions, slightly soluble In water, almost insoluble in ethanol, ether, methanol and benzene.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 29.20

2. Molar volume (cm³/mol): 94.0

3. Isotonic specific volume (90.2K ): 273.6

4. Surface tension (dyne/cm): 71.6

5. Polarizability (10-24cm3): 11.57

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): -3.4

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

p>

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 2

6. Topological molecular polar surface area (TPSA): 106

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 134

10. Isotopic elementNumber of subunits: 0

11. Determine the number of atomic stereocenters: 1

12. Uncertain number of atomic stereocenters: 0

13. Determine chemical bonds Number of stereocenters: 0

14, Number of uncertain chemical bond stereocenters: 0

15, Number of covalent bond units: 1

Properties and stability

1. Exists in flue-cured tobacco leaves, burley tobacco leaves and smoke.

Storage method

Stored sealed and protected from light.

Synthesis method

1. Aspartic acid is produced by acetylation.

2. Extracted from natural products.

Purpose

1. Microbial culture. Peptide synthesis. Test aminotransferase substrate. Tuberculosis culture. Preparation of biological culture media.

2.For the treatment of female breast lobular hyperplasia and gynecomastia.

3. It is used in microbial culture, sewage treatment, and raw materials for polypeptide synthesis. It is one of the components that constitute protein.

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2,4-dinitro-1-fluorobenzene

Published by BDMAEE on 2024-04-24 | Permalink

Structural formula

Business number	01G3
Molecular formula	C6H3FN2O4
Molecular weight	186.1
label	2,4-dinitrofluorobenzene, Sanger reagent, 1-Fluoro-2,4-dinitrobenzene, dinitrofluorobenzene, 1-Fluoro-2-4-dinitrobenzene, 1,3-Dinitro-4-fluorobenzene, Senger’s Reagent, FNDP, Aromatic nitrogen-containing compounds and their derivatives

Numbering system

CAS number:70-34-8

MDL number:MFCD00007056

EINECS number:200-734-3

RTECS number:CZ7800000

BRN number:398632

PubChem ID:None

Physical property data

1. Properties: Yellow needle-like crystals, which turn into orange-yellow liquid after liquefaction. ^[1]

2. Melting point (℃): 27.5~30^[2]

3. Boiling point (℃) : 178 (3.33kPa); 296^[3]

4. Relative density (water = 1): 1.48^[4]

5. Saturated vapor pressure (kPa): 0.32×10^-3 (25℃)^[5]

6. Octanol/ Water partition coefficient: 1.83^[6]

7. Flash point (℃): >110 (CC)^[7]

8. Solubility: Soluble in ether, benzene, hot ethanol, and propylene glycol. ^[8]

Toxicological data

1. Acute toxicity:

Oral LCLo in mice: 50 mg/kg; LCLo administered onto the skin in mice: 100 mg/kg; LCLo injected subcutaneously in mice: 100 mg/kg;

2. Mutagenicity:

Salmonella microbial changes testing system: 5 ug/plate; Salmonella microbial changes testing system: 33 ug/plate; Bacteria-Escherichia coli microbiological changes test system: 5 umol/L;

3. Acute toxicity^[9] LD50 : 50mg/kg (rat oral)

4. Irritation No information available

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradable^[10] In the air, when the concentration of hydroxyl radicals is 5.00×10⁵/cm3, the degradation half-life is 420d (theoretical).

4. Other harmful effects^[11] This substance is harmful to the environment. Special attention should be paid to the pollution of water bodies. .

Molecular structure data

1. Molar refractive index: 39.33

2. Molar volume (cm³/mol): 117.3

3. Isotonic specific volume (90.2K ): 325.3

4. Surface tension (dyne/cm): 59.1

5. Polarizability (10-24cm3): 15.59

Scheduling��Chemical Data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 91.6

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 224

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[12] Stable

2. Incompatible substances^[13] Strong oxidants, strong bases

3. Conditions to avoid contact^[14] Heating

4. Polymerization hazard^[15] No polymerization

5. Decomposition products^[16] Nitrogen oxidation substance, hydrogen fluoride

Storage method

Storage Precautions^[17]Storage in a cool, well-ventilated special warehouse, and implement the “two people to send and receive, two people to keep” system. Keep away from fire and heat sources. The packaging is sealed. They should be stored separately from oxidants, alkalis, and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

1. Obtained from nucleophilic substitution reaction using 2,4-dinitrochlorobenzene and anhydrous potassium fluoride as raw materials.

2.Mix anhydrous potassium fluoride, dimethyl sulfoxide and an appropriate amount of polymerization inhibitor, control the heating to 120°C, and then add 2,4-dinitrochlorobenzene [reactants The ratio is 2,4-dinitrochlorobenzene: anhydrous potassium fluoride: dimethyl sulfoxide: polymerization inhibitor = 1.0: 1.8: 3.4: 0.1 (molar ratio)]. Maintain the reaction temperature at 110~120℃ (strictly control the reaction temperature to prevent explosion), react for 3 hours:

After the reaction, quickly cool to room temperature. Remove the potassium fluoride residue by suction filtration, add water to the filtrate and wash it, let it stand and separate the water layer (dimethyl sulfoxide can be recovered), wash the oil layer twice with water, distill under reduced pressure at 2.73kPa, collect 176~180℃ The distillate is the finished product 2,4-dinitrofluorobenzene.

Purpose

1. Used as a chromogenic reagent for the photometric determination of organic amines and neomycin. It is also used for the preparation of fluoride ion selective electrodes and the automatic flow injection dynamic potential method for the determination of paracetamol, isoniazid and phenoxypropylamine. Used as a chromatographic derivatization reagent for the determination of primary amines, secondary amines, alcohols, phenols, thiols, imidazole and carbonyl compounds.

2. Used as a reagent for protein analysis and a reducing agent for the determination of phenol, morphine, amino acids, aldehydes, and oximes. ^[18]

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reserpine

Published by BDMAEE on 2024-04-24 | Permalink

Structural formula

Business number	013W
Molecular formula	C33H40N2O9
Molecular weight	608.68
label	Lishepin, Serpentine reserpine, Heterogene, serpentine, Xue Anping, adafen, Anda blood level, step down static, Lisheping, Pulse relaxes and falls, Ruisuping; Nishoupin; Xueanping;

Numbering system

CAS number:50-55-5

MDL number:MFCD00005091

EINECS number:200-047-9

RTECS number:ZG0350000

BRN number:102014

PubChem number:24278208

Physical property data

1. Properties: Long prismatic crystals or white powder. Odorless. 2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 264~2655 . Boiling point (ºC, normal pressure): Not determined

6. Boiling point (ºC, 5.2 kPa): Not determined

7. Refractive index: 177 ° (C=1, DMF)

8. Flash point (ºC): Undetermined

9. Specific rotation (º): -118° (chloroform), -164° (c=0.96, pyridine)

p>

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25 ºC): Undetermined

12. Saturated vapor Pressure (kPa, 60 ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (% , V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Easily soluble in chloroform (about 1g/6ml ), tetrachloromethane, glacial acetic acid, soluble in benzene, ethyl acetate, slightly soluble in acetone, methanol, ethanol (1g/1800ml), ether, acetic acid solution and citric acid solution, very slightly soluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 160.93

2. Molar volume (cm³/mol): 458.1

3. Isotonic specific volume(90.2K): 1274.4

4. Surface tension (dyne/cm): 59.8

5. Polarizability (10-24cm3): 63.80

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 10

4. Number of rotatable chemical bonds: 10

5. Number of tautomers: none

6. Topological molecule polar surface area 118

7. Number of heavy atoms: 44

8. Surface charge: 0

9. Complexity: 1000

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 6

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed and stored in a dry place away from light.

Synthesis method

This strain is an alkaloid extracted from the gum that precipitates when the all-alkali plant (Rauwolfia genus) of the Apocynaceae family (Rauwolfia) is concentrated in the acid permeate solution, and is produced by chemical synthesis. However, there is currently no synthetic method to produce value, and they are all extracted from Rauwolfia rauwolfia. Take the colloidal substance that precipitates when the acidic percolation liquid of Rauwolfia vulgaris is evaporated and concentrated, add ethanol and glacial acetic acid to obtain an acidic ethanol solution, and then extract it with chloroform to obtain a chloroform solution. It is extracted with acetone in a sexual solution and refined to obtain reserpine. Since this product is highly susceptible to oxidation and deterioration, the entire production process must be conducted away from light. The total yield is about 0.01% for crude drugs and about 0.5% for colloids.

Purpose

Biochemical research. Medicine (antihypertensive drugs)

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1-Methyl-3-nitro-1-guanidine nitrite

Published by BDMAEE on 2024-04-24 | Permalink

Structural formula

Business number	01G2
Molecular formula	C2H5N5O3
Molecular weight	147.09
label	N-methyl-N’-nitro-N-nitrosoguanidine, Diazomethane precursor, MNNG, N-Methyl-N′-nitro-N-nitrosoguanidine, CH3N(NO)C(=NH)NHNO2

Numbering system

CAS number:70-25-7

MDL number:MFCD00007034

EINECS number:200-730-1

RTECS number:MF4200000

BRN number:1779490

PubChem number:24845846

Physical property data

1. Properties: yellow crystal.

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 118℃ (decomposition)

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa ): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation (º) : Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion Upper limit (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Soluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 30.06

2. Molar volume (cm³/mol): 83.3

3. Isotonic specific volume (90.2K ): 255.9

4. Surface tension (dyne/cm): 88.8

5. Polarizability (10-24cm3): 11.91

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.2

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 2

6. Topological molecule polar surface area 117

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 170

10. Number of isotope atoms: 0

11. Determine the number of stereocenters of atoms: 0

12. Determine the number of stereocenters of atoms: 0

13. Determine the number of stereocenters of chemical bonds: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed and stored at 0℃ to avoid light. It can gradually decompose after long-term storage, and may cause an explosion when it decomposes to a certain pressure. Commercially available products often contain 50% water-wetting products.

Synthesis method

None

Purpose

Chemical mutagens and cancer research.

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Chlorpromazine

Published by BDMAEE on 2024-04-24 | Permalink

Structural formula

Business number	013V
Molecular formula	C17H19ClN2S
Molecular weight	318.87
label	chlorpromazine, 3-(2-Chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine, 3-(2-Chloro-10H-phenothiazin-10-yl)-N,N-dimethyl-1-propanamine

Numbering system

CAS number:50-53-3

MDL number:None

EINECS number:200-045-8

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character:The hydrochloride is commonly used. White or milky white crystalline powder. Slightly smelly. Extremely bitter

2. Density (g/mL ,25/4℃): Undetermined

3. Relative vapor density (g/mL,air=1): Undetermined

4. Melting point (ºC):194~198℃

5. Boiling point (ºC,Normal pressure): Undetermined

6. Boiling point (ºC, 5.2 kPa): Undetermined

7. Refractive index:Undetermined

8. Flash point (ºC): Undetermined

9. Specific optical rotation (º ): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25 ºC): Undetermined

12. Saturated vapor pressure (kPa,60 ºC): Undetermined

13. Heat of combustion (KJ/ mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/ Log value of partition coefficient for water: undetermined

17. Explosion upper limit (%,V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility:Easily soluble in water, ethanol and chloroform, insoluble in ether and benzene

Toxicological data

None

Ecological data

None

Molecular structure data

None

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 31.8

7. Number of heavy atoms: 21

8. Surface charge: 0

9. Complexity: 339

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product is sealed and stored in a dry place away from light.

Synthesis method

By2-Chlorophenothiazine[92-39-7]Condensation and salt formation.1.Condensation in the reaction pot2-Chlorophenothiazine and toluene, then add sodium hydroxide, stir and heat to reflux, remove moisture, and in110℃drop1-Chlorine-3-Dimethylamine A toluene solution of propane is used, and the reactant is decompressed to recover toluene to obtain chlorpromazine,C17H19CIN2S,[50-53- 3]. 2. Salt Stir and heat chlorpromazine and isopropyl alcohol until40℃, add dry hydrogen chloride topH4-5, to obtain chlorpromazine hydrochloride as a salt.

Purpose

Representative drugs among phenothiazines. It has a stabilizing effect on the central nervous system in small doses, and has an antipsychotic effect when used continuously in large doses. This product inhibits the subthalamic thermoregulatory center, causing the body temperature to rise and fall with the ambient temperature. It can be used with other drugs to reduce the body temperature to below normal body temperature, and improves metabolism. Reducing is called artificial hibernation. Mainly used for antipsychotics, enhancing the effects of hypnotics, anesthetics, analgesics and anticonvulsants. It can also be used to relieve vomiting and intractable hiccups and induce artificial hibernation.

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Ethyl bromopyruvate

Published by BDMAEE on 2024-04-24 | Permalink

Structural formula

Business number	01G1
Molecular formula	C5H7BrO3
Molecular weight	195.01
label	Ethyl bromopyruvate, BrCH2COCOOC2H5

Numbering system

CAS number:70-23-5

MDL number:MFCD00000204

EINECS number:200-729-6

RTECS number:None

BRN number:1760158

PubChem ID:None

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25/4℃): 1.56

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 1.33kPa): 98～ 100

7. Refractive index: 1.4690

8. Flash point (ºC): 98

9. Specific rotation (º): Undetermined

p>

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V /V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Undetermined.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 34.74

2. Molar volume (cm³/mol): 124.8

3. Isotonic specific volume (90.2K ): 313.0

4. Surface tension (dyne/cm): 39.5

5. Polarizability (10-24cm3): 13.77

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 2

6. Topological molecule polar surface area 43.4

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 121

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed with nitrogen and protected from light at 0~4℃.Save.

Synthesis method

1. Obtained from ethyl lactate through oxidation and bromination: ethyl lactate, NBS (N-bromododecimide) and tetrachloride Add carbon dioxide into a dry reaction pot and heat to reflux for 5.5 hours while stirring. Cool and filter, evaporate the carbon tetrachloride from the filtrate, distill under reduced pressure, and collect the 71~73°C (0.67kPa) fraction, which is ethyl bromopyruvate.

2. Preparation method:

Into a reaction bottle equipped with a stirrer, thermometer, and reflux condenser, add 66g (0.56mol) of freshly steamed ethyl lactate (2), 900mL of carbon tetrachloride, and 200g of NBS ( 1.14mol), heated to (77±1)°C in a water bath, stirred and refluxed for 5 to 6 hours, until the reaction solution changed from red to orange. Hydrogen bromide gas is released during the reaction. Place in ice-salt bath overnight and filter out succinimide. After the filtrate is distilled under normal pressure to recover carbon tetrachloride, it is distilled under reduced pressure and the fraction at 71~73℃/0.67kPa is collected to obtain a yellow transparent liquid ethyl bromopyruvate (1)^①56.8g, The yield is 52%. nD²⁵1.465～1.4673. Note: ① It has a strong tear-inducing effect. Store it in a refrigerator after being airtight. ^[1]

Purpose

Organic Synthesis.

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Reduced glutathione

Published by BDMAEE on 2024-04-24 | Permalink

Structural formula

Business number	01G0
Molecular formula	C10H17N3O6S
Molecular weight	307.33
label	5-L-Glutamyl-L-Cysteinylglycine, L-glutathione, glutathione wins, thiofuran, Triamino acid, L-Glutathione reduced, Glutathione, Reduced, Free acid, Glycineγ-L-glutamyl-L-cysteinyl-glycine, N-(N-L-γ-Glutamyl-L-cysteinyl) glycine, GSH, antidote, amino acid drugs, intermediates, Biochemical reagents

Numbering system

CAS number:70-18-8

MDL number:MFCD00065939

EINECS number:200-725-4

RTECS number:MC0556000

BRN number:1729812

PubChem ID:None

Physical property data

1. Appearance: white crystalline powder

2. Density (g/mL, 25/4℃): 1.441

3. Relative vapor density (g/mL, Air=1): Uncertain

4. Melting point (ºC): 192-195 (dec.)(lit.)

5. Boiling point (ºC, normal pressure): No Determined

6. Boiling point (ºC, 5.2kPa): Uncertain

7. Refractive index: -17 ° (C=2, H2O)

8 . Flash point (ºC): Uncertain

9. Specific rotation (º): -16.5 º (c=2, H2O)

10. Autoignition point or ignition temperature (ºC): Uncertain

11. Vapor pressure (kPa, 25ºC): Uncertain

12. Saturated vapor pressure (kPa, 60ºC): Uncertain

13. Heat of combustion (KJ/mol): Uncertain

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

p>

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Uncertain

17. The upper limit of explosion (%, V/V): Uncertain

18. Lower explosion limit (%, V/V): Uncertain

19. Solubility: Soluble in water (50 mg/mL), dilute alcohol, liquid ammonia and N-dimethylformamide, Insoluble in ethanol, ether and acetone

Toxicological data

Acute toxicity: smallMouse oral LC50: 5 mg/kg; Mouse intraperitoneal LC50: 4020 mg/kg; Mouse intravenous LC50: 2238 mg/kg; Mouse subcutaneous injection LC50: 5 mg/kg; Mouse intramuscular LC50 : 4 mg/kg; Breeding: Rat oral administration TDLo: 1250 mg/kg plate; mouse liver DNA inhibition test system: 1 mmol/L;

Ecological data

None

Molecular structure data

1. Molar refractive index: 70.10

2. Molar volume (cm³/mol): 213.2

3. Isotonic specific volume (90.2K ): 615.2

4. Surface tension (dyne/cm): 69.3

5. Polarizability (10-24cm3): 27.79

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -4.5

2. Number of hydrogen bond donors: 6

3. Number of hydrogen bond acceptors: 8

4. Number of rotatable chemical bonds: 9

5. Number of tautomers: 4

6. Topological molecule polar surface area 160

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 389

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 2

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. It is the prosthetic group of glyceraldehyde phosphate dehydrogenase, the coenzyme of glyoxalase and triose phosphate dehydrogenase, and participates in tricarboxylic acid in the body. Acid cycle and sugar metabolism
enable the human body to obtain high energy. It can activate sulfhydryl (-SH) enzymes in the body, such as cholinesterase (related to allergic diseases), and protect the body from the poison of heavy metals and epoxy compounds. It can promote the metabolism of carbohydrates, fats and proteins, and can also control the metabolic process of cells. It also has radioactive protection and inhibits melanin deposition.

2. Found in tobacco leaves.

Storage method

This product should be kept sealed. Storage temperature 4ºC

Synthesis method

Widely present in living organisms. It mainly plays the role of redox electron transfer and detoxification in living organisms.

Purpose

1. Used as biochemical reagent, thiolase (protein) protective agent and detoxification drug.

2.It has a protective effect on red blood cell membranes. It can prevent hemolysis, thereby reducing methemoglobin; it can improve the symptoms of bone marrow tissue inflammation caused by radiation therapy, radioactive drugs, and radiation; it can inhibit the formation of fatty liver, and can also improve the symptoms of toxic hepatitis and infectious hepatitis. . It can resist allergies, correct the imbalance of acetylcholine and cholinesterase, prevent skin pigmentation, and is used in ophthalmology to inhibit the instability of crystal protein sulfhydryl groups, inhibit progressive cataracts and control the development of corneal and retinal diseases, etc.

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2-bromoacetophenone

Published by BDMAEE on 2024-04-24 | Permalink

Structural formula

Business number	01FZ
Molecular formula	C8H7BrO
Molecular weight	199.05
label	Bromoacetophenone, 2-Bromo-1-phenylethanone, ω-bromoacetophenone, Benzoyl Methyl Bromide, Bromoacetophenone, Alpha-bromoacetophenone, 2-Bromoacetophenone, Phenacyl bromide, Bromoacetylbenzene, ω-Bromoacetophenone, Aromatic aldehydes, ketones and their derivatives

Numbering system

CAS number:70-11-1

MDL number:MFCD00000195

EINECS number:200-724-9

RTECS number:None

BRN number:606474

PubChem number:24887194

Physical property data

1. Properties: White needle-like crystals precipitated from ethanol

2. Density (g/mL, 25/4℃): 1.476

3. Relative vapor density (g/mL, air=1): Uncertain

4. Melting point (ºC): 48-51

5. Boiling point (ºC, normal pressure): Uncertain

p>

6. Boiling point (ºC, 18mmHg): 135

7. Refractive index: 1.709 (15℃)

8. Flash point (ºF): >230

9. Specific rotation (º): Uncertain

10. Autoignition point or ignition temperature (ºC): Uncertain

11. Vapor pressure ( kPa, 25ºC): Uncertain

12. Saturated vapor pressure (kPa, 60ºC): Uncertain

13. Heat of combustion (KJ/mol): Uncertain

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Oil-water (octanol/water) partition coefficient relationship Value: Uncertain

17. Explosion upper limit (%, V/V): Uncertain

18. Explosion lower limit (%, V/V): Uncertain

19. Solubility: Easily soluble in ether, benzene and chloroform, soluble in ethanol and hot petroleum ether, insoluble in water

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 44.01

2. Molar volume (cm³/mol): 134.1

3. Isotonic specific volume (90.2K ): 344.5

4. Surface tension (dyne/cm): 43.5

5. Polarizability (10-24cm3): 17.44

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.5

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 2

6. Topological molecular polar surface area (TPSA): 17.1

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 116

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond configuration Number of centers: 0

14, Number of uncertain chemical bond stereocenters: 0

15, Number of covalent bond units: 1

Properties and stability

This product is toxic and has strong tear-inducing properties. It can burn when exposed to open fire and emit a large amount of tear-inducing vapor when exposed to high heat.
　

Storage method

This product should be sealed and stored away from light.

Packaged in glass bottles with wooden boxes lined with padding or iron drums. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Store and transport separately from oxidants and edible raw materials. When transporting, load and unload gently to prevent damage to the container.

Synthesis method

Originated from bromination of acetophenone. Add water and benzene into the reaction pot, stir, quickly add bromine at 25°C, slowly raise the temperature to 55-60°C, react for 10-20 minutes, add ice water, cool to 0-5°C, filter, and use for filter cake Wash with ice water and spin dry to obtain bromoacetophenone. The yield is 92%. During the above reaction, a thunderous sound can be emitted from the reaction pot. It is also possible to react acetophenone with bromine dropwise in an ether solvent, and add anhydrous aluminum trichloride to the reaction solution. This method obtains crude product with a yield of 88-96%. In addition, acetophenone and bromine can also be produced by the interaction of acetophenone and bromine in the presence of aluminum oxide, with a yield of 94%.

Purpose

This product is a raw material for organic synthesis and an intermediate for medicines and dyes. In the pharmaceutical industry, it is used to inhibit blood speed, etc., and can be synthesized with thiourea to synthesize α-amino-4-phenylthiazole. Determination of hydroxy acids. Organic Synthesis.

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Trifluorothymidine

Published by BDMAEE on 2024-04-24 | Permalink

Structural formula

Business number	01FY
Molecular formula	C10H11F3N2O5
Molecular weight	296.2
label	Trifluorothymidine, Trifluorothymidine, 5-trifluoromethyl-2-deoxyuridine, Trifluridine, Trifluoside, Trifluridine, Trifluridine, 5-Trifluoromethyl-2′-deoxyuridine, 2′-Deoxy-5-(trifluoromethyl)uridine, 5-Trifluoro-2′-deoxythymidine

Numbering system

CAS number:70-00-8

MDL number:MFCD00006534

EINECS number:200-722-8

RTECS number:XP2087500

BRN number:None

PubChem number:24900027

Physical property data

1. Properties: Crystal. 2. Density (g/mL, 25/4℃): Uncertain

3. Relative vapor density (g/mL, air=1): Uncertain

4. Melting point (ºC): 186-1895 . Boiling point (ºC, normal pressure): Uncertain

6. Boiling point (ºC, 5.2kPa): Uncertain

7. Refractive index: 50 ° (C=1, H2O)

8. Flash point (ºC): Uncertain

9. Specific rotation (º): Uncertain

10. Autoignition point or ignition temperature (ºC) : Uncertain

11. Vapor pressure (kPa, 25ºC): Uncertain

12. Saturated vapor pressure (kPa, 60ºC): Uncertain

13 . Heat of combustion (KJ/mol): Uncertain

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Log value of oil-water (octanol/water) partition coefficient: Uncertain

17. Explosion upper limit (%, V/V): Uncertain

18. Explosion Lower limit (%, V/V): Uncertain

19. Solubility: Uncertain

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 55.92

2. Molar volume (cm³/mol): 179.8

3. Isotonic specific volume (90.2K ): 492.2

4. Surface tension (dyne/cm): 56.1

5. Polarizability (10-24cm3): 22.17

Compute chemical data

1. Hydrophobic parameter calculation��Reference value (XlogP): -0.5

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 8

4 , Number of rotatable chemical bonds: 2

5, Number of tautomers: 3

6, Topological molecular polar surface area (TPSA): 99.1

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 464

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 3

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed and stored dry and below 0℃.

Synthesis method

None

Purpose

Biochemical research. medicine.

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