Dehydrocholic acid

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Names

[ CAS No. ]:
81-23-2

[ Name ]:
Dehydrocholic acid

[Synonym ]:
3,7,12-trioxo-5β-cholanic acid
EINECS 201-335-7
(5β,20R)-3,7,12-Trioxocholan-24-oic acid
3,7,12-Triketo-5b-cholanic Acid
3,7,12-Trioxo-5b-cholan-24-oic Acid
MFCD00066410
3,7,12-trioxo-5beta-cholanic acid
(5b)-3,7,12-Trioxocholan-24-oic Acid
Cholan-24-oic acid, 3,7,12-trioxo-
3,7,12-Trioxocholan-24-oic acid
Dehydrocholic acid
Cholan-24-oic acid, 3,7,12-trioxo-, (5β,20R)-

Chemical & Physical Properties

[ Density]:
1.2±0.1 g/cm3

[ Boiling Point ]:
581.5±50.0 °C at 760 mmHg

[ Melting Point ]:
238-240 °C

[ Molecular Formula ]:
C₂₄H₃₄O₅

[ Molecular Weight ]:
402.524

[ Flash Point ]:
319.5±26.6 °C

[ Exact Mass ]:
402.240631

[ PSA ]:
88.51000

[ LogP ]:
1.77

[ Vapour Pressure ]:
0.0±3.5 mmHg at 25°C

[ Index of Refraction ]:
1.535

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: FZ2300000

CHEMICAL NAME :: 5-beta-Cholan-24-oic acid, 3,7,12-trioxo-

CAS REGISTRY NUMBER :: 81-23-2

BEILSTEIN REFERENCE NO. :: 3226734

LAST UPDATED :: 199701

DATA ITEMS CITED :: 8

MOLECULAR FORMULA :: C24-H34-O5

MOLECULAR WEIGHT :: 402.58

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 4 gm/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 116,154,1958

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 750 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,495,1982

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intramuscular

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 1500 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: AEPPAE Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. (Berlin, Ger.) V.110-253, 1925-66. For publisher information, see NSAPCC. Volume(issue)/page/year: 222,244,1954

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 3100 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 12,857,1962

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 1620 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 116,154,1958

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 1492 mg/kg

TOXIC EFFECTS :: Sense Organs and Special Senses (Eye) - lacrimation Lungs, Thorax, or Respiration - respiratory stimulation Gastrointestinal - changes in structure or function of salivary glands

REFERENCE :: JJPAAZ Japanese Journal of Pharmacology. (Japanese Pharmacological Soc., c/o Dept. of Pharmacology, Faculty of Medicine, Kyoto Univ., Sakyo-ku, Kyoto 606, Japan) V.1- 1951- Volume(issue)/page/year: 22,235,1972 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 80397 No. of Facilities: 68 (estimated) No. of Industries: 1 No. of Occupations: 6 No. of Employees: 2770 (estimated)

Safety Information

[ Hazard Codes ]:
C

[ Safety Phrases ]:
S24/25

[ RIDADR ]:
NONH for all modes of transport

[ WGK Germany ]:
2

[ RTECS ]:
FZ2300000

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

cholic acid
sodium cholate
(24RS,25RS)-3α,7α,12α,24,26-pentahydroxy-5β-cholestan-27-yl sodium sulfate
acetic acid
Bromine
Water
(3a,5b,7a,12a)- 3,7,12,24-tetrahydroxy-cholestan-26-oic acid

DownStream

cholic acid
3-Oxocholic acid
7α,12β-dihydroxy-3-keto-5β-cholan-24-oic acid
L(+)-Diethyl L-tartrate
ethyl 3,7,12-trioxo-5betacholan-24-oate
1-(4-methoxyphenyl)-3-phenyl-propan-1-one
3-Oxo-5β-cholanoic acid

Related Compounds

dehydrocholic acid
Dehydrocholic acid sodium salt
dehydrocholic acid ethyl ester
Dehydrocholic acid,diester with 3,3-bis(p-hydroxyphenyl)oxindole
Octanethioic acid S-propyl ester
Hexanethioic acid S-decyl ester
7-fluoro-2-[(4-methoxyphenyl)methyl]-1-(3-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
methyl 4-(2-benzyl-7-chloro-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
methyl 4-[2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
2-benzyl-1-(4-chlorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
1-phenyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
2-(furan-2-ylmethyl)-1-(3-methoxy-4-pentoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
2-(furan-2-ylmethyl)-1-(3-methoxy-4-phenylmethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
1-(4-methylphenyl)-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
1-(4-ethoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
7-fluoro-2-(3-propan-2-yloxypropyl)-1-(3-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

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