7alpha-Apta

Base Information

• Chemical Name: 7alpha-Apta
• CAS No.: 67340-72-1
• Molecular Formula: C25H31NO2S
• Molecular Weight: 409.593
• DSSTox Substance ID: DTXSID50986603
• Nikkaji Number: J362.865E
• Wikidata: Q82974576
• Pharos Ligand ID: FSBVTCK6VKAL
• ChEMBL ID: CHEMBL3245357
• Mol file: 67340-72-1.mol

Synonyms:7 alpha-(4'-amino)phenylthioandrostenedione;7-(4'-amino)phenylthioandrostenedione;7alpha-(4'-amino)phenylthio-4-androstene-3,17-dione;7alpha-APTA;UM 583;UM-583

Chemical Property of 7alpha-Apta

Chemical Property:

• Vapor Pressure: 7.78E-15mmHg at 25°C
• Boiling Point: 610.3°Cat760mmHg
• PKA: 4.32±0.10(Predicted)
• Flash Point: 322.9°C
• PSA: 85.46000
• Density: 1.23g/cm³
• LogP: 6.02160
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 409.20755041
• Heavy Atom Count: 29
• Complexity: 739

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC3C(C1CCC2=O)C(CC4=CC(=O)CCC34C)SC5=CC=C(C=C5)N
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](CC4=CC(=O)CC[C@]34C)SC5=CC=C(C=C5)N

Technology Process of 7alpha-Apta

There total 2 articles about 7alpha-Apta 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: 91.0%

androst-4,6-diene-3,17-dione (633-34-1) + 4-aminotiophenol (1193-02-8) → 7α-<(4-aminophenyl)thio>androst-4-ene-3,17-dione (67340-72-1)

Guidance literature:

With sodium; In 1,4-dioxane; at 10 ℃; for 120h;

DOI:10.1021/jm00383a019

Reference yield:

→ (7R,10R,13S)-7-(4-Amino-phenylsulfanyl)-10,13-dimethyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-3,17-dione (67340-72-1)

Guidance literature:

Androsta-4.7-dien-3.17-dion, Na, 4-Aminophenylthiol;

DOI:10.1021/jm00208a002

Reference yield: 78.3%

7α-(4'-amino)phenylthio-4-androstene-3,17-dione (67340-72-1) + 2,4-Dinitrofluorobenzene (70-34-8,65727-75-5) → 7α-<4'-(2'',4''-dinitrophenyl)amino>phenylthio-4-androstene-3,17-dione (127701-88-6)

Guidance literature:

With sodium carbonate; In ethanol; for 15h; Ambient temperature;

DOI:10.1016/0039-128X(90)90008-Y

upstream raw materials:

androst-4,6-diene-3,17-dione

4-aminotiophenol

Downstream raw materials:

7α-<4'-(2'',4''-dinitrophenyl)amino>phenylthio-4-androstene-3,17-dione

7α-<<4-(3,3-dimethylazido)phenyl>thio>androst-4-ene-3,17-dione

7α-<(4-iodophenyl)thio>androst-4-ene-3,17-dione

Refernces