Basic information
- Name:
Glycine, N-[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]-
- Superlist Name:
- Glycocholic acid
- CAS No.:
475-31-0
- Molecular Structure:
![Molecular Structure of 475-31-0 (Glycine, N-[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]-)](http://www.lookchem.com/300w/2010/0621/475-31-0.jpg)
- Formula:
- C26H43NO6
- Molecular Weight:
- 465.63
- Synonyms:
- Glycine,N-choloyl- (8CI);Glycoreductodehydrocholic acid (6CI);5b-Cholan-24-amide, N-(carboxymethyl)-3a,7a,12a-trihydroxy- (8CI);3a,7a,12a-Trihydroxy-5b-cholan-24-oylglycine;3a,7a,12a-Trihydroxy-5b-cholanic acid-24-glycine;3a,7a,12a-Trihydroxy-N-(carboxymethyl)-5b-cholan-24-amide;Cholylglycine;Glycine cholate;N-Choloylglycine;
- EINECS:
- 207-494-9
- Density:
- 1.213 g/cm3
- Melting Point:
- 128 °C
- Boiling Point:
- 692.042 °C at 760 mmHg
- Flash Point:
- 372.334 °C
- Solubility:
- methanol: 0.1 g/mL, clear, colorless
- Appearance:
- Off-white solid
- Hazard Symbols:
N- Risk Codes:
- 51/53
- Safety Description:
- 61 Details
- Transport Information:
- UN 3077 9/PG 3
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Specification
The Glycine, N-[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]-, with CAS registry number 475-31-0, belongs to the following product category: Miscellaneous Natural Products. It has the systematic name of N-[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine. Its classification codes are Cholagogues and choleretics, Detergents, Gastrointestinal Agents and Surface-Active Agents. And the chemical formula of this chemical is C26H43NO6. The main use of this chemical is for the intermediate of Dehydrocholic Acid.
Physical properties of Glycine, N-[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]-: (1)ACD/LogP: 1.21; (2)# of Rule of 5 Violations: 1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 7; (8)#H bond donors: 5; (9)#Freely Rotating Bonds: 9; (10)Polar Surface Area: 127.09 Å2; (11)Index of Refraction: 1.56; (12)Molar Refractivity: 124.131 cm3; (13)Molar Volume: 383.793 cm3; (14)Polarizability: 49.209×10-24cm3; (15)Surface Tension: 52.798 dyne/cm; (16)Density: 1.213 g/cm3; (17)Flash Point: 372.334 °C; (18)Enthalpy of Vaporization: 115.95 kJ/mol; (19)Boiling Point: 692.042 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The Glycine, N-[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]- is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment, so avoid release it to the environment. Refer to special instructions / safety data sheets.
You can still convert the following datas into molecular structure:
(1)SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
(2)InChI: InChI=1/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
(3)InChIKey: RFDAIACWWDREDC-FRVQLJSFBG
(4)Std. InChI: InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
(5)Std. InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N