isotretinoin
Structural formula
| Business number | 051F |
|---|---|
| Molecular formula | C38H42N2O7 |
| Molecular weight | 638.76 |
| label |
None yet |
Numbering system
CAS number:477-57-6
MDL number:None
EINECS number:None
RTECS number:None
BRN number:None
PubChem ID:None
Physical property data
1. Character:Undetermined
2. Density (g/ m3,25/4℃): Undetermined
3. Relative vapor density (g/cm3,Air=1 ): Undetermined
4. Melting point (ºC): Undetermined
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 optical 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. Oil and water (octanol/Log value of water) partition coefficient: Undetermined
17. Explosion limit (%,V/V): Undetermined
18. Lower explosion limit (%,V/V): Undetermined
19. Solubility: Undetermined
Toxicological data
Acute toxicity: Orally administered to miceLD50：6400mg/kg, no details except lethal dose;
Mouse transabdominal LD50: 160mg/kg, tumor – has anti-cancer activity;
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:178.12
2、 Molar Volume（m3/mol)：531.1
3、 Isotonic specific volume (90.2K):1350.3
4, Surface tension(dyne/cm):41.7
5、 Polarizability(10-24cm3）：70.61
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 6.4
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 8
4. Number of rotatable chemical bonds: 4
5. Number of tautomers: none
6. Topological molecule polar surface area 61.9
7. Number of heavy atoms: 46
8. Surface charge: 0
9. Complexity: 979
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 2
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
Use and store according to specifications, no decomposition will occur, and avoid contact with oxides
Storage method
Save in a sealed manner and place it in a ventilated and dry place to avoid contact with other oxides.
Synthesis method
None yet
Purpose
None yet