isotretinoin

Structural formula of 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 miceLD506400mg/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 Volumem3/mol)531.1


3 Isotonic specific volume (90.2K):1350.3


4, Surface tension(dyne/cm):41.7


5 Polarizability(10-24cm370.61

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

This article is from the Internet, does not represent the position of Toluene diisocyanate reproduced please specify the source.https://www.allhdi.com/archives/47971

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