(S)-(-)-2-Pyrrolidone-5-carboxylic acid (S)-(-)-2-Pyrrolidone-5-carboxylic Acid
Structural formula
| Business number | 02EH |
|---|---|
| Molecular formula | C5H7NO3 |
| Molecular weight | 129.11 |
| label |
5-oxo-L-proline, L-pyroglutamic acid, L-2-pyrrolidone-5-carboxylic acid, L-pyrogluline, l-Pyronglutamic acid, (s)-5-Oxo-2-pyrrolidinecarboxylic acid, Optical dividing agent |
Numbering system
CAS number:98-79-3
MDL number:MFCD00005272
EINECS number:202-700-3
RTECS number:TW3710000
BRN number:82132
PubChem number:24898722
Physical property data
1. Properties: Colorless crystals.
2. Density (g/mL, 25℃): Undetermined
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): 160-163
5. Boiling point (ºC, normal pressure): Undetermined
6. Boiling point (ºC, 14mmHg): Undetermined
7. Refractive index: -10
8. Flash point (ºC): Undetermined
9. Specific rotation (º): -27.5
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10. Autoignition point or ignition temperature (ºC): Not determined
11. Vapor pressure (mmHg, 40ºC): Not determined
12. Saturated vapor pressure (kPa, 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) distribution coefficient: Undetermined
17. Explosion upper limit (%, V /V): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Soluble in water, alcohol, acetone and glacial acetic acid. Slightly soluble in ethyl acetate, insoluble in ether.
Toxicological data
Acute toxicity: Rat oral LD50: >1mg/kg; Rat subcutaneous LD50: >2mg/kg;
Ecological data
This substance is slightly hazardous to water.
Molecular structure data
1. Molar refractive index: 28.03
2. Molar volume (cm3/mol): 93.4
3. Isotonic specific volume (90.2K ): 254.1
4. Surface tension (dyne/cm): 54.6
5. Dielectric constant:
6. Dipole moment (10-24cm3):
7. Polarizability: 11.11
Compute chemical data
1.HydrophobicReference value for X log calculation (XlogP): -0.8
2. Number of hydrogen bond donors: 2
3. Number of hydrogen bond acceptors: 3
4. Number of rotatable chemical bonds: 1
5. Number of tautomers: 3
6. Topological molecule polar surface area 66.4
7. Heavy Number of atoms: 9
8. Surface charge: 0
9. Complexity: 154
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 1
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
Avoid contact with strong oxidizing agents.
Storage method
Stored in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. The packaging must be sealed and protected from moisture. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.
Synthesis method
There are semi-synthetic methods, enzymatic conversion methods and total synthetic methods. At present, the main method of industrial production is the semi-synthetic method using glutamic acid as raw material. The 42% glutamic acid aqueous solution was heated at 140°C for 3 hours to obtain a reaction solution with L-pyroglutamic acid as the main component. After concentration, crystallization, washing and drying under reduced pressure, L-pyroglutamic acid is obtained with a conversion rate of 94%.
Purpose
Used as organic synthesis intermediates, food additives, etc. It is also used in medicine, cosmetics and other industries. Biochemical research. Disassembly reagents.