17-Hydroxy-3-oxoestra-1,4-dien-10-yl acetate

Base Information

• Chemical Name: 17-Hydroxy-3-oxoestra-1,4-dien-10-yl acetate
• CAS No.: 4147-11-9
• Molecular Formula: C20H26O4
• Molecular Weight: 330.418
• DSSTox Substance ID: DTXSID90961737
• Mol file: 4147-11-9.mol

Synonyms:BRN 3165903;10,17-beta-Dihydroxyestra-1,4-dien-3-one 10-acetate;ESTRA-1,4-DIEN-3-ONE, 10,17-beta-DIHYDROXY-, 10-ACETATE;DTXSID90961737;4147-11-9;LS-64719;17-Hydroxy-3-oxoestra-1,4-dien-10-yl acetate

Chemical Property of 17-Hydroxy-3-oxoestra-1,4-dien-10-yl acetate

Chemical Property:

• Vapor Pressure: 3.5E-11mmHg at 25°C
• Boiling Point: 478.9°C at 760 mmHg
• Flash Point: 167.8°C
• Density: 1.22g/cm³
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 330.18310931
• Heavy Atom Count: 24
• Complexity: 648

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC12C=CC(=O)C=C1CCC3C2CCC4(C3CCC4O)C
• Isomeric SMILES: CC(=O)O[C@]12C=CC(=O)C=C1CCC3C2CCC4(C3CC[C@@H]4O)C

Technology Process of 17-Hydroxy-3-oxoestra-1,4-dien-10-yl acetate

There total 4 articles about 17-Hydroxy-3-oxoestra-1,4-dien-10-yl acetate 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:

estradiol (50-28-2) → 10-acetoxy-17β-hydroxy-estra-1,4-dien-3-one (4147-11-9)

Guidance literature:

With lead(IV) acetate; acetic acid;

DOI:10.1021/ja01554a026

Reference yield:

10,17β-diacetoxy-estra-1,4-dien-3-one (2269-01-4) → 10-acetoxy-17β-hydroxy-estra-1,4-dien-3-one (4147-11-9)

Guidance literature:

With methanol; toluene-4-sulfonic acid;

Reference yield:

17-β-estradiol 17-acetate (1743-60-8) → 10-acetoxy-17β-hydroxy-estra-1,4-dien-3-one (4147-11-9)

Guidance literature:

Multi-step reaction with 2 steps

1: lead (IV)-acetate; acetic acid

2: toluene-4-sulfonic acid; methanol

With lead(IV) acetate; methanol; toluene-4-sulfonic acid; acetic acid;

upstream raw materials:

estradiol

10,17β-diacetoxy-estra-1,4-dien-3-one

17-β-estradiol 17-acetate

Downstream raw materials:

3-(2,4-dinitro-phenylazo)-estra-1,3,5(10)-trien-17β-ol

2,3,17β-Triacetoxy-Δ^1,3,5(10)-oestratrien

10β,17β-dihydroxyestra-1,4-dien-3-one