rauwolfine
Structural formula
| Business number | 052F |
|---|---|
| Molecular formula | C21H24N2O3 |
| Molecular weight | 352.43 |
| label |
robaxin, amorphine, delta-yohimbine, Tetrahydrocarpyrine, Qytetrahydroserpentine, δ-Yohimbine, Raubasine, Ajmalicine, (19alpha)-16,17-Didehydro-19-methyloxayohimban-16-carboxylic acid methyl ester |
Numbering system
CAS number:483-04-5
MDL number:None
EINECS number:207-589-5
RTECS number:None
BRN number:None
PubChem ID:None
Physical property data
1. Properties: Colorless needle-like crystals.
2. Density (g/mL, 25/4℃): Undetermined
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): 257 (decomposition)
5. Boiling point (ºC, normal pressure): Undetermined
6. Boiling point (ºC, 5.2kPa) : Undetermined
7. Refractive index: Undetermined
8. Flash point (ºC): Undetermined
9. Specific rotation (º, C =0.5, in chloroform): -60
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. Explosion lower limit (%, V/V): Undetermined
19. Solubility: Soluble in methanol, chloroform and pyridine.
Toxicological data
Acute toxicity: Oral TDLo in human children: 12500ug/kg, behavior – general anesthetic behavior – convulsions or epilepsy, affecting the lungs, chest or breathing, and other changes;
Oral administration in rats LDLo: 750mg/kg, convulsion or epilepsy, dyspnea;
Rat intraperitoneal LD50: 200mg/kg, no details except lethal dose;
Rat intravenous LD50 : 24mg/kg, no detailed description except the lethal dose;
Mouse oral LD50: 400mg/kg, no detailed description except the lethal dose;
Mouse intraperitoneal LD50 : 165mg/kg, no detailed description except the lethal dose;
Mice were injected intravenously��LD50: 20mg/kg, no detailed instructions except lethal dose;
Rabbit oral LD50: 500mg/kg, no detailed instructions except lethal dose;
Rabbit intravenous LD50: 20mg/kg, no detailed description except the lethal dose;
Guinea pig intravenous LD50: 20mg/kg, no detailed description except the lethal dose.
Ecological data
This substance may be harmful to the environment, and special attention should be paid to water bodies.
Molecular structure data
1. Molar refractive index: 98.71
2. Molar volume (cm3/mol): 279.8
3. Isotonic specific volume (90.2K ): 757.0
4. Surface tension (dyne/cm): 53.5
5. Polarizability (10-24cm3): 39.13
Compute chemical data
1. Hydrophobic parameter calculation reference value (XlogP): 2.7
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 4
4. Number of rotatable chemical bonds: 2
5. Number of tautomers:
6. Topological molecular polar surface area (TPSA): 54.6
7. Number of heavy atoms: 26
8. Surface charge: 0
9. Complexity: 606
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 4
12. Uncertain number of atomic stereocenters: 0
13. Determine the number of chemical bond stereocenters Number: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
1. Use and store according to specifications. It will not decompose and avoid contact with oxides.
2. Harmful if taken orally.
Storage method
1. Sealed and stored with argon gas.
Synthesis method
None yet
Purpose
1. Medicinal (antihypertensive drugs).
