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