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Cas Database |
| Name |
Dehydrocholic acid |
EINECS | 201-335-7 |
| CAS No. | 81-23-2 | Density | 1.172 g/cm3 |
| PSA | 88.51000 | LogP | 4.07330 |
| Solubility | 10 mg/mL in ethanol | Melting Point |
238-240 °C |
| Formula | C24H34O5 | Boiling Point | 581.5 °C at 760 mmHg |
| Molecular Weight | 402.531 | Flash Point | 319.5 °C |
| Transport Information | N/A | Appearance | white to off-white amorphous powder |
| Safety | 24/25 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
5b-Cholan-24-oic acid,3,7,12-trioxo- (8CI);3,7,12-Tri-keto-5b-Cholan-24-oic acid;3,7,12-Triketo-5b-cholanic acid;3,7,12-Triketocholanic acid;3,7,12-Trioxo-5b-cholan-24-oic acid;3,7,12-Trioxo-5b-cholanic acid;3,7,12-Trioxocholanic acid;Acolen;Bilidren;Bilostat;Cholagon;Cholan DH;Cholepatin;Cholic acid, dehydro-;Cholimed;Chologon;DHC;Decholin;Dehychol;Dehycon; |
Article Data | 35 |
Dehydrocholic acid Synthetic route
| Conditions | Yield |
|---|---|
| With sodium hydroxide; sodium perchlorate; sodium chloride In water at 25℃; for 40h; pH=12; Electrochemical reaction; 50 mA; | 100% |
| With sodium bromate; ammonium cerium (IV) nitrate In water; acetonitrile at 80℃; for 3h; Temperature; Green chemistry; | 95% |
| With sodium bromate; ammonium cerium (IV) nitrate In water; acetonitrile at 80℃; for 3.3h; | 95% |
- 81-23-2
dehydrocholic acid
| Conditions | Yield |
|---|---|
| With jones' reagent In acetone for 0.0833333h; | 100% |
- 81-23-2
dehydrocholic acid
| Conditions | Yield |
|---|---|
| Stage #1: C27H46O5 With potassium sulfate; cerous nitrate at 8℃; for 2.33333h; Large scale; Stage #2: With Tetradecanoic acid 1-methylethyl ester for 3h; Temperature; Large scale; | 94% |
- 81-25-4
cholic acid
A
- 2458-08-4
3α,7α-dihydroxy-12-oxo-5β-cholan-24-oic acid
B
- 911-40-0
7-ketodeoxycholic acid
C
- 517-33-9
7,12-dioxolitocholic acid
D
- 81-23-2
dehydrocholic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide; sodium perchlorate; sodium chloride In water at 25℃; for 6h; pH=12; Product distribution; Further Variations:; electricity; Electrochemical reaction; 200 mA; | A 10% B 33% C 46% D 11% |
- 1100696-11-4
(24RS,25RS)-3α,7α,12α,24,26-pentahydroxy-5β-cholestan-27-yl sodium sulfate
- 81-23-2
dehydrocholic acid
| Conditions | Yield |
|---|---|
| With chromium(VI) oxide In water; acetic acid at 25℃; for 5h; | 90 mg |
| Conditions | Yield |
|---|---|
| With Pseudomonas fluorescens B26 broth In water at 30℃; for 48h; | 41 % Chromat. |
Dehydrocholic acid Chemical Properties
IUPAC Name: (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic Acid
Formula: C24H34O5
Molecular weight: 402.52 g/mol
The Molecular Structure of Dehydrocholic acid (CAS NO.81-23-2):
Density: 1.172 g/cm3
Melting Point: 238-240 °C
Flash Point: 319.5 °C
Boiling Point: 581.5 °C at 760 mmHg
Index of Refraction: 1.534
Molar Refractivity: 106.86 cm3
Molar Volume: 343.3 cm3
Surface Tension: 45.4 dyne/cm
Enthalpy of Vaporization: 95 kJ/mol
Vapour Pressure: 4.96E-15 mmHg at 25 °C
Solubility Ethanol: 10 mg/mL
Appearance: white to off-white amorphous powder
XLogP3-AA: 2.6
H-Bond Donor: 1
H-Bond Acceptor: 5
Rotatable Bond Count: 4
Tautomer Count: 18
Exact Mass: 402.240624
MonoIsotopic Mass: 402.240624
Topological Polar Surface Area: 88.5
Heavy Atom Count: 29
Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C
InChI: InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
InChIKey: OHXPGWPVLFPUSM-KLRNGDHRSA-N
EINECS: 201-335-7
Product Categories: Bile Acids;Biochemistry;Steroids
Dehydrocholic acid Uses
Dehydrocholic acid (CAS NO.81-23-2) can be used as a gallbladder drug and very useful for the gallbladder and biliary tract dysfunction, post-cholecystectomy syndrome, chronic cholecystitis and cholelithiasis and chronic hepatitis.
Dehydrocholic acid Production
Dehydrocholic acid is manufactured by the oxidation of cholic acid.
Dehydrocholic acid Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 1492mg/kg (1492mg/kg) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | Japanese Journal of Pharmacology. Vol. 22, Pg. 235, 1972. |
| mouse | LD50 | oral | 3100mg/kg (3100mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 12, Pg. 857, 1962. | |
| mouse | LD50 | subcutaneous | 1620mg/kg (1620mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 116, Pg. 154, 1958. | |
| rat | LD50 | intramuscular | 1500mg/kg (1500mg/kg) | Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 222, Pg. 244, 1954. | |
| rat | LD50 | intravenous | 750mg/kg (750mg/kg) | Drugs in Japan Vol. 6, Pg. 495, 1982. | |
| rat | LD50 | oral | 4gm/kg (4000mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 116, Pg. 154, 1958. |
Dehydrocholic acid Consensus Reports
Reported in EPA TSCA inventory.
Dehydrocholic acid Safety Profile
Safety Statements: 24/25
S24/25:Avoid contact with skin and eyes.
WGK Germany: 2
RTECS: FZ2300000
Moderately toxic by ingestion, intravenous, intramuscular, and subcutaneous routes. When heated to decomposition it emits acrid smoke and fumes.
Dehydrocholic acid Specification
The chemical synonyms of Dehydrocholic acid (CAS NO.81-23-2) are 3,7,12-Triketo-5beta-cholanoic acid ; 3,7,12-Triketocholanic acid ; 3,7,12-Trioxo-5-beta-cholan-24-oic acid ; 3,7,12-Trioxo-5beta-cholan-24-oic acid ; 3,7,12-Trioxo-5beta-cholanic acid ; 3,7,12-Trioxocholanic acid ; 4-10-00-03478 (Beilstein Handbook Reference) ; 5beta-Cholanic acid, 3,7,12-trioxo- ; Acide dehydrocholique ; Acide dehydrocholique [French] ; Acide dehydrocholique [INN-French] ; Acido dehidrocolico ; Acido dehidrocolico [INN-Spanish] ; Acido dehidrocolico [Spanish] ; Acido deidrocolico ; Acido deidrocolico [DCIT] ; Acidum dehydrocholicum ; Acidum dehydrocholicum [INN-Latin] ; Chologon ; DHC ; Decholin ; Dee-Co ; Dehychol ; Erebile ; Felacrinos ; Hykolex ; Ketochol ; Ketocholanic acid ; Khologon ; NSC 8796 ; Novocolin ; Oxycholin ; Procholon ; Sanocholen ; Triketocholanic acid ; UNII-NH5000009I . Dehydrocholic acid (CAS NO.81-23-2) is dissolved in sodium hydroxide, slightly soluble in chloroform, slightly soluble in ethanol, practically insoluble in water.
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