alpha-Hyodeoxycholic acid

Base Information

• Chemical Name: alpha-Hyodeoxycholic acid
• CAS No.: 83-49-8
• Molecular Formula: C24H40O4
• Molecular Weight: 392.579
• Hs Code.: 29181990
• Nikkaji Number: J1.264.314D
• Mol file: 83-49-8.mol

Synonyms:Hyodesoxycholsaeure;a-Hyodeoxycholic acid;alpha-Hyodeoxycholic acid;6-alpha-Hydroxylithocholic acid;Iodeoxycholate;Hyodesoxycholate;3alpha,6alpha-Dihydroxycholanic acid;EINECS 201-483-2;a-Hyodeoxycholate;7-Deoxyhyocholate;BRN 3218394;alpha-Hyodeoxycholate;5-beta-Cholanic acid-3-alpha,6-alpha-diol;6a-Hydroxylithocholate;3-alpha,6-alpha-dihydroxy-5beta-cholanic acid;3alpha,6alpha-Dihydroxy-5beta-cholan-24-saeure;3-alpha-6-alpha-dihydroxy-5-beta-cholan-24-syre;3alpha,6alpha-Dihydroxy-5beta-cholan-24-oic acid;3-alpha,6-alpha-Dihydroxy-5-beta-cholan-24-oic acid;6a-Hydroxylithocholic acid;3a,6a-dihydroxycholanic acid;(3-alpha,5-beta,6-alpha)-3,6-Dihydroxycholan-24-oic acid;Cholan-24-oic acid, 3,6-dihydroxy-, (3alpha,5beta,6alpha)-;SCHEMBL207644;3a,6a-Dihydroxy-5b-cholanate;3a,6a-Dihydroxy-5b-cholanoate;3a,6a-Dihydroxy-5b-cholanic acid;3a,6a-Dihydroxy-5b-cholanoic acid;3a,6a-Dihydroxy-5b-cholan-24-oate;3a,6a-Dihydroxy-5b-cholan-24-oic acid;3alpha,6alpha-Dihydroxycholan-24-oic acid;(3|A,6|A)-3,6-dihydroxycholan-24-oic acid;30634-98-1

Chemical Property of alpha-Hyodeoxycholic acid

Chemical Property:

• Appearance/Colour: White or slightly yellow powder
• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 200-201 °C
• Refractive Index: 1.4460 (estimate)
• Boiling Point: 547.1 °C at 760 mmHg
• PKA: 4.76±0.10(Predicted)
• Flash Point: 298.8 °C
• PSA: 77.76000
• Density: 1.128 g/cm³
• LogP: 4.47790
• Storage Temp.: Refrigerator
• Solubility.: Solubility in methanol, very faint turbidity. Slightly soluble i
• Water Solubility.: 5.889mg/L(25 oC)
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 392.29265975
• Heavy Atom Count: 28
• Complexity: 605

Purity/Quality:

99%, ^*data from raw suppliers

α-HyodeoxycholicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 36/37/38-40
• Safety Statements: 26-36/37/39-36-22-37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C
• Isomeric SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4[C@@]3(CC[C@H](C4)O)C)O)C
• Uses: Protected β-Hyodeoxycholic Acid (H998105), a potential bile acid metabolite. Labelled Hyodeoxycholic Acid. Unlabelled version is isolated from pig bile. Antitumor agent It is isolated from pig bile. Antitumor agent Labelled β-Hyodeoxycholic Acid

Technology Process of alpha-Hyodeoxycholic acid

There total 36 articles about alpha-Hyodeoxycholic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

glycohyodeoxycholic acid sodium salt (38411-84-6) → Hyodeoxycholic Acid (83-49-8) + glycine (56-40-6,18875-39-3,25718-94-9)

Guidance literature:

With ethylenediaminetetraacetic acid; chloylglycine hydrolase; 2-hydroxyethanethiol; In phosphate buffer; at 20 ℃; for 3h; pH=8;

DOI:10.1016/j.steroids.2005.10.002

Reference yield:

Sodium; 2-[(R)-4-((3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoylamino]-ethanesulfonate → Tau (107-35-7) + Hyodeoxycholic Acid (83-49-8)

Guidance literature:

With ethylenediaminetetraacetic acid; chloylglycine hydrolase; 2-hydroxyethanethiol; In phosphate buffer; at 20 ℃; for 3h; pH=8;

DOI:10.1016/j.steroids.2005.10.002

Reference yield:

hyodeoxycholic acid magnesium salt → Hyodeoxycholic Acid (83-49-8)

Guidance literature:

With sulfuric acid; In water; ethyl acetate; at 55 ℃; pH=2;

upstream raw materials:

3α,6α-diacetoxy-12-oxo-5β-cholan-24-oic acid ethyl ester

6-Ketolithocholic acid

3,6-dioxocholanoic acid

7,7-ethanediyldimercapto-3α,6α-dihydroxy-5β-cholan-24-oic acid

Downstream raw materials:

6-Ketolithocholic acid

5α-cholanoic acid-(24)-ethyl ester

3α-hydroxy-6-oxo-5α-cholan-24-oic acid

3α,6α-dihydroxy-5β-cholanic acid 3,6-diacetate, methyl ester

Refernces

• 1、 -. "A process for the preparation of cholanic acids". Page/Page column 3. . Retrieved 2010/11/30.
• 2、 Yang, Jerry,Gabriele, Bartolo,Belvedere, Sandro,Huang, Ying,Breslow, Ronald. "Catalytic oxidations of steroid substrates by artificial cytochrome p-450 enzymes.". . p. 5057 - 5067. Retrieved 2007/10/03.