glycolithocholic acid

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:475-31-0

MDL number:MFCD06408004

EINECS number:207-494-9

RTECS number:None

BRN number:2955826

PubChem number:24895107

Physical property data

1. Character:Undetermined

2. Density (g/ m³,25/4℃): Not OK

3. Relative vapor density (g/cm³,AIR=1): Not OK

4. Melting point (ºC):128

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/Logarithmic value of partition coefficient for water: undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility: slightly soluble in water

Toxicological data

None

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: 124.13

2、 Molar Volume（m³/mol)：383.7

3、 Isotonic specific volume (90.2K):1034.5

4、 Surface tension（dyne/cm）：52.7

5、 Polarizability(10^-24cm³）：49.20

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.9

2. Number of hydrogen bond donors: 5

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: 2

6. Topological molecule polar surface area 127

7. Number of heavy atoms: 33

8. Surface charge: 0

9. Complexity: 759

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 11

12. Uncertain number of atomic stereocenters: 0

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

Can be produced from bile or bile acid.

Purpose

Intermediate of dehydrocholic acid.