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Cas Database |
| Name |
Glycocholic acid |
EINECS | 207-494-9 |
| CAS No. | 475-31-0 | Density | 1.213 g/cm3 |
| PSA | 127.09000 | LogP | 2.95580 |
| Solubility | methanol: 0.1 g/mL, clear, colorless | Melting Point |
128 °C |
| Formula | C26H43NO6 | Boiling Point | 692.042 °C at 760 mmHg |
| Molecular Weight | 465.631 | Flash Point | 372.334 °C |
| Transport Information | UN 3077 9/PG 3 | Appearance | Off-white solid |
| Safety | 61 | Risk Codes | 51/53 |
| Molecular Structure |
|
Hazard Symbols |
 N
|
| 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; |
Article Data | 12 |
Glycocholic acid Synthetic route
- 517904-33-5
glycocholic acid ethyl ester
- 475-31-0
glycocholic acid
| Conditions | Yield |
|---|---|
| Stage #1: glycocholic acid ethyl ester With water; sodium hydroxide at 20 - 28℃; Stage #2: With hydrogenchloride In water pH=7 - 7.5; | 92.3% |
| Conditions | Yield |
|---|---|
| Stage #1: cholic acid With triethylamine In tetrahydrofuran at 25℃; for 2h; Inert atmosphere; Stage #2: glycine ethyl ester hydrochloride With pivaloyl chloride In tetrahydrofuran; water at 0 - 10℃; Reagent/catalyst; | 78.3% |
| Conditions | Yield |
|---|---|
| With 1,4-dioxane; tributyl-amine anschliessend Behandeln mit Glycin und wss. NaOH; |
| Conditions | Yield |
|---|---|
| With sodium hydroxide |
| Conditions | Yield |
|---|---|
| With sodium hydroxide |
- 80948-49-8
cholic acid hydrazide
- 475-31-0
glycocholic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: aqueous hydrochloric acid; aqueous sodium nitrite solution 2: aq. NaOH solution View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 4 h 2: triethylamine; glycine / dimethyl sulfoxide / 4 h / 20 °C View Scheme | |
| Multi-step reaction with 2 steps 1: O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 - 30 °C 2: potassium hydroxide / tetrahydrofuran; water / 10 h / 35 - 40 °C View Scheme |
- 70090-26-5
cholic acid N-succinimidyl ester
- 475-31-0
glycocholic acid
| Conditions | Yield |
|---|---|
| With triethylamine; glycine In dimethyl sulfoxide at 20℃; for 4h; |
- 475-31-0
glycocholic acid
| Conditions | Yield |
|---|---|
| With potassium hydroxide In tetrahydrofuran; water at 35 - 40℃; for 10h; | 0.8 g |
| Conditions | Yield |
|---|---|
| With dmap; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate at 20℃; for 24h; | 90% |
Glycocholic acid 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
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