3,11,17-Trioxoandrost-4-en-9-yl thiocyanate

Base Information

• Chemical Name: 3,11,17-Trioxoandrost-4-en-9-yl thiocyanate
• CAS No.: 7401-63-0
• Molecular Formula: C₂₀H₂₃NO₃S
• Molecular Weight: 357.474
• NSC Number: 224325,74227
• DSSTox Substance ID: DTXSID50995311
• Mol file: 7401-63-0.mol

Synonyms:7401-63-0;3,11,17-Trioxoandrost-4-en-9-yl thiocyanate;DTXSID50995311;NSC74227;NSC-74227;NSC224325;NSC-224325

Chemical Property of 3,11,17-Trioxoandrost-4-en-9-yl thiocyanate

Chemical Property:

• Vapor Pressure: 9.9E-13mmHg at 25°C
• Boiling Point: 563.7°Cat760mmHg
• Flash Point: 294.7°C
• Density: 1.29g/cm³
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 357.13986477
• Heavy Atom Count: 25
• Complexity: 777

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC12CCC(=O)C=C1CCC3C2(C(=O)CC4(C3CCC4=O)C)SC#N

Technology Process of 3,11,17-Trioxoandrost-4-en-9-yl thiocyanate

There total 3 articles about 3,11,17-Trioxoandrost-4-en-9-yl thiocyanate 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:

11β-hydroxy-9-thiocyanato-androst-4-ene-3,17-dione (1166-72-9) → 9α-Thiocyano-Δ4-androsten-trion-(3,11,17) (7401-63-0)

Guidance literature:

With chromium(VI) oxide; acetic acid;

DOI:10.1021/jo01044a018 DOI:10.1021/jo01094a639

Reference yield:

9,11β-epoxy-9β-androst-4-ene-3,17-dione (10104-53-7,22614-34-2) → 9α-Thiocyano-Δ4-androsten-trion-(3,11,17) (7401-63-0)

Guidance literature:

Multi-step reaction with 2 steps

1: aqueous acetic acid

2: CrO₃; aqueous acetic acid

With chromium(VI) oxide; acetic acid;

DOI:10.1021/jo01044a018 DOI:10.1021/jo01094a639

Reference yield:

→ 9α-Thiocyano-Δ4-androsten-trion-(3,11,17) (7401-63-0)

Guidance literature:

11β-Hydroxy-9α-thiocyano-Δ⁴-androsten-dion-(3,17), Chromschwefelsaeure, Oxidation;

DOI:10.1021/jo01044a018

upstream raw materials:

11β-hydroxy-9-thiocyanato-androst-4-ene-3,17-dione

9,11β-epoxy-9β-androst-4-ene-3,17-dione