glycolithocholic acid
Structural formula
| Business number | 0518 |
|---|---|
| Molecular formula | C26H43NO6 |
| Molecular weight | 465.64 |
| label |
glycocholic acid, 3α,7α,12α-trihydroxy-5β-cholestane-24-carboxylic acid-24-glycinamide, N-[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholestan-24-yl]glycine, Cholylglycine, 3α,7α,12α-Trihydroxy-5β-cholan-24-oic acid N-(carboxymethyl)amide, N-(3α,7α,12α-Trihydroxy-24-oxocholan-24-yl)-glycine |
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.
