ChemicalBook > CAS DataBase List > 3alpha-Hydroxy-7-oxo-5beta-cholanic Acid

3alpha-Hydroxy-7-oxo-5beta-cholanic Acid

Product Name
3alpha-Hydroxy-7-oxo-5beta-cholanic Acid
CAS No.
4651-67-6
Chemical Name
3alpha-Hydroxy-7-oxo-5beta-cholanic Acid
Synonyms
7-KETOLITHOCHOLIC ACID;Nutriacholic acid;7-Oxolithocholic acid;3α-Hydroxy-7-oxo-5β-cholan-24-oic acid;3α-Hydroxy-7-ketocholanic acid;Chenodeoxycholic acid EP Impurity F;3ALPHA-HYDROXY-7-KETO-5BETA-CHOLANIC ACID;(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-diMethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;OCA-A;7-KLA
CBNumber
CB2430908
Molecular Formula
C24H38O4
Formula Weight
390.56
MOL File
4651-67-6.mol
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3alpha-Hydroxy-7-oxo-5beta-cholanic Acid Property

Melting point:
205°C
Boiling point:
545.9±25.0 °C(Predicted)
Density 
1.124±0.06 g/cm3(Predicted)
storage temp. 
Sealed in dry,Room Temperature
solubility 
Dioxane (Slightly), DMSO (Slightly), Methanol (Slightly)
pka
4.76±0.10(Predicted)
form 
Solid
color 
White to Off-White
optical activity
Consistent with structure
Water Solubility 
2.062mg/L at 25℃
InChIKey
DXOCDBGWDZAYRQ-QHVQYUNXNA-N
SMILES
C(O)(=O)CC[C@H]([C@@H]1[C@@]2(C)CC[C@]3([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])CC(=O)[C@@]3([H])[C@]2([H])CC1)C |&1:5,6,7,11,13,17,20,25,27,r|
LogP
3.48 at 20℃
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Safety

Safety Statements 
22-24/25
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Hazard and Precautionary Statements (GHS)

Symbol(GHS)
Signal word
Warning
Hazard statements

H302Harmful if swallowed

H315Causes skin irritation

H319Causes serious eye irritation

Precautionary statements

P264Wash hands thoroughly after handling.

P264Wash skin thouroughly after handling.

P270Do not eat, drink or smoke when using this product.

P280Wear protective gloves/protective clothing/eye protection/face protection.

P301+P312IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.

P302+P352IF ON SKIN: wash with plenty of soap and water.

P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

P321Specific treatment (see … on this label).

P330Rinse mouth.

P332+P313IF SKIN irritation occurs: Get medical advice/attention.

P362Take off contaminated clothing and wash before reuse.

P501Dispose of contents/container to..…

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N-Bromosuccinimide Price

Cayman Chemical
Product number
29546
Product name
7-keto Lithocholic Acid
Packaging
1g
Price
$84
Updated
2024/03/01
Cayman Chemical
Product number
29546
Product name
7-keto Lithocholic Acid
Packaging
10g
Price
$680
Updated
2024/03/01
Cayman Chemical
Product number
29546
Product name
7-keto Lithocholic Acid
Packaging
500mg
Price
$44
Updated
2024/03/01
Cayman Chemical
Product number
29546
Product name
7-keto Lithocholic Acid
Packaging
5g
Price
$384
Updated
2024/03/01
Matrix Scientific
Product number
099489
Product name
3a-Hydroxy-7-oxo-5b-cholanic acid
Purity
95+%
Packaging
5g
Price
$85
Updated
2021/12/16
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3alpha-Hydroxy-7-oxo-5beta-cholanic Acid Chemical Properties,Usage,Production

Uses

Nutriacholic Acid (Ursodeoxycholic Acid EP Impurity F) is derivative of Lithocholic Acid (L469180), a cholic acid derivative as TGR5 modulator.

Uses

3alpha-Hydroxy-7-oxo-5beta-cholanic Acid is an intermediate in organic synthesis and pharmaceutical research and development. It can be used to synthesize the choleretic drug Obeticholic acid. Obeticholic acid can inhibit cholic acid synthesis. It is commonly used to treat primary biliary cirrhosis and nonalcoholic fatty liver disease.

Definition

ChEBI: 7-oxolithocholic acid is a bile acid that is lithocholic acid carrying an additional oxo substituent at position 7. It has a role as a human metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, an oxo-5beta-cholanic acid and a 3alpha-hydroxy steroid. It is functionally related to a lithocholic acid. It is a conjugate acid of a 7-oxolithocholate.

Flammability and Explosibility

Non flammable

Synthesis

474-25-9

4651-67-6

The general procedure for the synthesis of (R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid from goose deoxycholic acid was as follows: goose deoxycholic acid (5 g, 12.7 mmol) was placed in a reaction flask and dichloromethane ( 50 mL) as solvent, followed by DMSO (1.12 g, 14.3 mmol) and triethylamine (4.2 g, 41.5 mmol) sequentially. After cooling the reaction system to -30 °C, trifluoroacetic anhydride (3.2 g, 15.2 mmol) was added slowly and dropwise. The reaction mixture was stirred at -30 °C for 1.5 hours. Upon completion of the reaction, the reaction was quenched by the addition of water (10 mL) and the mixture was gradually warmed to room temperature and stirred. Extraction was carried out with methanol (20 mL x 2), the organic phases were combined, washed once with saturated sodium chloride solution, dried over anhydrous sodium sulfate, filtered and the organic phase was concentrated to dryness to give the target product (R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren- 17-yl)pentanoic acid (Compound 2) in a yield of 4.89 g in 98.6%.

References

[1] Patent: CN104876995, 2016, B. Location in patent: Paragraph 0036-0038; 0042; 0044
[2] Patent: CN106279336, 2017, A. Location in patent: Paragraph 0044; 0045; 0046
[3] Patent: CN107200763, 2017, A. Location in patent: Paragraph 0036; 0037; 0038; 0039
[4] Patent: CN107955056, 2018, A. Location in patent: Paragraph 0019-0022
[5] Patent: CN106986909, 2017, A. Location in patent: Paragraph 0043-0054

3alpha-Hydroxy-7-oxo-5beta-cholanic Acid Preparation Products And Raw materials

Raw materials

Preparation Products

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3alpha-Hydroxy-7-oxo-5beta-cholanic Acid Suppliers

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View Lastest Price from 3alpha-Hydroxy-7-oxo-5beta-cholanic Acid manufacturers

Guangzhou Tosun Pharmaceutical Ltd
Product
Urosodeoxycholic Acid EP Impurity F（Obeticholic Acid Intermediate 1） 4651-67-6
Price
US $0.00-0.00/mg
Min. Order
5mg
Purity
95%+
Supply Ability
1000mg
Release date
2025-01-15
SICHUAN XIELI PHARMACEUTICAL CO.,LTD.
Product
7-Ketolithocholic acid 4651-67-6
Price
US $0.00-0.00/kgs
Min. Order
20kgs
Purity
95% above
Supply Ability
300tons
Release date
2024-12-11
Wuhan Han Sheng New Material Technology Co.，Ltd
Product
3alpha-Hydroxy-7-oxo-5beta-cholanic Acid 4651-67-6
Price
US $0.00-0.00/kg
Min. Order
1kg
Purity
99%
Supply Ability
50tons
Release date
2023-08-25

4651-67-6, 3alpha-Hydroxy-7-oxo-5beta-cholanic AcidRelated Search:

7-ketolithocholic Methyl ester Cholan-24-oic acid, 7-hydrazono-3,12-dihydroxy-, (3α,5β,12α)- (3α,5β,12α)-(3′α,5′β,12′α)-7,7′-(1,2-Hydrazinediylidene)bis[3,12-dihydroxycholan-24-oic acid] 7-KETODEOXYCHOLIC ACID 4-[(5S,7S,8S,10S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (+)-NEOMENTHOL (2R,5S)-5-(5-Fluoro-3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-1,3-oxathiolane-2-carboxylic acid (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester (2S)-2-[[[(1,1-Dimethylethyl)diphenylsilyl]oxy]methyl]-1,3-oxathiolan-5-ol 5-Acetate Emtricitabine Impurity 18 Emtricitabine Impurity 5-fluoro-1-(2-(hydroxymethyl)-1,3-dioxolan-4-yl)cytosine 5-epi EMtricitabine Ursodeoxycholic acid 2,4(1H,3H)-Pyrimidinedione,5-fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, (2S-cis)- (9CI) Emtricitabine Emtricitabine Impurity 8 ISOPULEGOL, TECH. 156198-94-6

  • 7-KETOLITHOCHOLIC ACID
  • 3ALPHA-HYDROXY-7-KETO-5BETA-CHOLANIC ACID
  • 3ALPHA-HYDROXY-7-OXO-5BETA-CHOLANIC ACID
  • 5-BETA-CHOLANIC ACID-3-ALPHA-OL-7-ONE
  • 3alpha-Hydroxy-7-oxo-5?cholanic acid
  • 3-alpha-hydroxy-7-oxo-5-beta-cholan-24-oic acid
  • Hydroxycholanicacid
  • 4-(3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetrade cahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
  • ALPHA-HYDROXY-7-OXO-5BETA-CHOLANIC ACID
  • alpha-Hydroxy-7-oxo-5beta-cholic acid
  • 7-Ketolithocholic acid (3alpha-hydroxy-7-oxo-5beta-Cholanic acid)
  • Nutriacholic acid
  • 3-ALPHA-HYDROXY-7-OXO-5-BETA-CHOLANOICACID
  • 3ALPHA-HYDROXY-7-OXO-5BETA-CHOLANIC ACID 97+%
  • Cholan-24-oic acid, 3-hydroxy-7-oxo-, (3.alpha.,5.beta.)-
  • Nsc226118
  • 3-Hydoxy-7-ketocholanic acid
  • 3α-Hydroxy-7-oxo-5β-cholan-24-oic acid
  • 3α-Hydroxy-7-oxo-5β-cholanic acid
  • 7-Ketochenodeoxycholic acid
  • 7-Oxo-3α-hydroxy-5β-cholan-24-oic acid
  • 7-Oxolithocholic acid
  • 3-Hydroxy-7-oxocholan-24-oic acid
  • 3a-Hydroxy-7-oxo-5b-cholanic acid
  • (R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-diMethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
  • 3alpha-Hydroxy-7-oxo-5beta-cholic acid
  • (3α,5β)-3-Hydroxy-7-oxo-Cholan-24-oic acid
  • Cholan-24-oic acid,6-ethyl-3,7-dihydroxy-,(3α,5β,6β,7β)-
  • 3-alpha-hydroxy-7-oxo-5-beta-cholan-24-oic
  • obeticholic acid intermediate 1
  • 3α-Hydroxy-7-keto-5β-cholanic Acid
  • 3α-Hydroxy-7-ketocholanic acid
  • 3Α--hydroxy-7-oxo -5Β- bile acid
  • OCA-A
  • 3ɑ-Hydroxy-7-Oxo-5β-Cholanic Acid
  • ursodeoxycholic acid oxide
  • Ursodeoxycholic Acid EP Impurity F(7-Ketolithocholic Acid)
  • Ursodeoxycholic Acid Impurity 6（Ursodeoxycholic Acid EP Impurity F）
  • 3α-hydroxy-7-oxo-5β-cholanoic acid
  • 3ALFA-HYDROXI-7KETO-5BETA-CHOLAN-24-ACID
  • 3α-Hydroxy-7-oxo-5β-cholic acid
  • 3α-Hydroxy-7-oxo-5b-cholanic acid, 98%
  • Chenodeoxycholic Acid Impurity 6
  • Ursodeoxycholic Acid EP Impurity F
  • 3α-Hydroxy-7-oxo-5β-cholanicAcid&gt
  • 5β-CHOLANIC acid-3α-OL-7-ONE
  • Cholan-24-oic acid, 3-hydroxy-7-oxo-, (3α,5β)-
  • Emtricitabine Impurity 33
  • 7-oxolithocholicaci
  • 3ALPHA-HYDROXY-7-OXO-5BETA-CHOLANIC ACID USP/EP/BP
  • Chenodeoxycholic Acid Impurity 6(Chenodeoxycholic Acid EP Impurity F)
  • Chenodeoxycholic acid EP Impurity F
  • Ursodeoxycholic Acid EP Impurity F (Chenodeoxycholic Acid EP Impurity F/ 7-Oxo Ursodeoxycholic Acid/ 7-Oxo Chenodeoxycholic Acid)
  • Chenodeoxycholic Acid EP Impurity F (Ursodeoxycholic Acid EP Impurity F/ 7-Oxo Ursodeoxycholic Acid/ 7-Oxo Chenodeoxycholic Acid)
  • Ursodiol Impurity F
  • Ursodeoxycholic Acid EP Impurity F,3α-hydroxy-7-oxo-5β-cholan-24-oic acid
  • 3-hydroxy -7- oxo -5beta- cholic acid
  • 3α-hydroxy-7-oxo-5β-cholan-24-oicacid