20-Aminopregna-1,4-dien-3-one

Base Information

• Chemical Name: 20-Aminopregna-1,4-dien-3-one
• CAS No.: 77546-81-7
• Molecular Formula: C21H31 N O
• Molecular Weight: 313.483
• European Community (EC) Number: 278-720-1
• DSSTox Substance ID: DTXSID80998754
• Nikkaji Number: J309.408A
• Mol file: 77546-81-7.mol

Synonyms:20-Aminopregna-1,4-dien-3-one;77546-81-7;EINECS 278-720-1;SCHEMBL11043186;DTXSID80998754;NS00058084

Chemical Property of 20-Aminopregna-1,4-dien-3-one

Chemical Property:

• Vapor Pressure: 3.84E-08mmHg at 25°C
• Boiling Point: 445.8°C at 760 mmHg
• Flash Point: 223.4°C
• PSA: 43.09000
• Density: 1.08g/cm³
• LogP: 4.95800
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 313.240564612
• Heavy Atom Count: 23
• Complexity: 591

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C)N
• Isomeric SMILES: CC([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)N

Technology Process of 20-Aminopregna-1,4-dien-3-one

There total 1 articles about 20-Aminopregna-1,4-dien-3-one 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:

pregna-1,4-diene-3,20-dione (1162-54-5) → 20-amino-3-oxo-pregna-1,4-diene (77546-81-7)

Guidance literature:

With ammonium acetate; sodium cyanoborohydride; Yield given. Multistep reaction; 1.) THF, from 25 deg C to 30 deg C, 30 min, 2.) THF, from 25 deg C to 30 deg C, 4 d;

DOI:10.1016/0039-128X(91)90081-6

Reference yield: 68.0%

succinic acid anhydride (108-30-5) + 20-amino-3-oxo-pregna-1,4-diene (77546-81-7) → 20-succinamylpregna-1,4-dien-3-one (134332-55-1)

Guidance literature:

In benzene; at 25 - 30 ℃; for 10h;

DOI:10.1016/0039-128X(91)90081-6

upstream raw materials:

pregna-1,4-diene-3,20-dione

Downstream raw materials:

20-succinamylpregna-1,4-dien-3-one

Refernces