17-alpha-Mercaptoestra-1,3,5(10)-trien-3-ol

Base Information

• Chemical Name: 17-alpha-Mercaptoestra-1,3,5(10)-trien-3-ol
• CAS No.: 10329-87-0
• Molecular Formula: C18H24 O S
• Molecular Weight: 288.454
• NSC Number: 524450,524449
• DSSTox Substance ID: DTXSID60908311
• Mol file: 10329-87-0.mol

Synonyms:NSC 524450;10329-87-0;17-alpha-Mercaptoestra-1,3,5(10)-trien-3-ol;C18H24OS;C18-H24-O-S;NSC-524450;NSC524449;DTXSID60908311;NSC524450;NSC-524449;LS-64799;17-Sulfanylestra-1(10),2,4-trien-3-ol;Estra-1,5(10)-trien-3-ol, 17-mercapto-, 17-alpha-

Chemical Property of 17-alpha-Mercaptoestra-1,3,5(10)-trien-3-ol

Chemical Property:

• Vapor Pressure: 1.69E-08mmHg at 25°C
• Boiling Point: 444°Cat760mmHg
• Flash Point: 222.3°C
• Density: 1.18g/cm³
• XLogP3: 5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 288.15478656
• Heavy Atom Count: 20
• Complexity: 384

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC3C(C1CCC2S)CCC4=C3C=CC(=C4)O

Technology Process of 17-alpha-Mercaptoestra-1,3,5(10)-trien-3-ol

There total 5 articles about 17-alpha-Mercaptoestra-1,3,5(10)-trien-3-ol 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: 93.0%

(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene-17,2'-[1,3]dithiolan]-3-ol (14485-61-1) → estrone-17-thiol (7438-72-4,10329-87-0)

Guidance literature:

With n-butyllithium; In diethyl ether; at 25 ℃; for 6h;

DOI:10.1021/ja00530a043

Reference yield:

Estrone (53-16-7) → estrone-17-thiol (7438-72-4,10329-87-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 99 percent / p-toluenesulfonic acid / benzene / Heating

2: 93 percent / n-butyllithium / diethyl ether / 6 h / 25 °C

With n-butyllithium; toluene-4-sulfonic acid; In diethyl ether; benzene;

DOI:10.1021/ja00530a043

Reference yield:

3-hydroxyestra-1,3,5(10)-triene-17-thione (60037-62-9) → 3-hydroxy-1,3,5(10)-estratriene-17β-thiol (10329-87-0)

Guidance literature:

With sodium tetrahydroborate;

DOI:10.1248/cpb.31.3740

upstream raw materials:

3-hydroxyestra-1,3,5⁽¹⁰⁾-triene-17-thione

Estrone

estrone acetate

(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene-17,2'-[1,3]dithiolan]-3-ol

Downstream raw materials:

17β-methylsulfanyl-estra-1,3,5(10)-trien-3-ol

di(p-nitrophenyl) disulfide

3-hydroxy-17β-(p-nitrophenyldithio)-1,3,5(10)-estratriene

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