isotretinoin

structural formula

• numbering system
• physical property data
• toxicological data
• ecological data
• molecular structure data
• computing chemical data
• more
  • properties and stability
  • storage method
  • synthesis method
  • purpose

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