5-Mercapto-1-methyl-4-nitroimidazole

Base Information

• Chemical Name: 5-Mercapto-1-methyl-4-nitroimidazole
• CAS No.: 6339-54-4
• Molecular Formula: C4H5 N3 O2 S
• Molecular Weight: 159.169
• Hs Code.: 2933290090
• European Community (EC) Number: 829-248-5
• NSC Number: 38074
• UNII: I6P7H2GT7J
• DSSTox Substance ID: DTXSID10212798
• Wikidata: Q27280517
• ChEMBL ID: CHEMBL3544542
• Mol file: 6339-54-4.mol

Synonyms:5-mercapto-1-methyl-4-nitroimidazole

Chemical Property of 5-Mercapto-1-methyl-4-nitroimidazole

Chemical Property:

• Vapor Pressure: 5.61E-06mmHg at 25°C
• Boiling Point: 391.3°C at 760 mmHg
• Flash Point: 190.4°C
• PSA: 102.44000
• Density: 1.64g/cm³
• LogP: 1.14020
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 159.01024758
• Heavy Atom Count: 10
• Complexity: 148

Purity/Quality:

99%, ^*data from raw suppliers

1-Methyl-4-nitro-5-thioimidazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=NC(=C1S)[N+](=O)[O-]
• Uses: 1-Methyl-4-nitro-5-thioimidazole is a metabolite of Azathioprine (A803350); an immunosuppressive antimetabolite which is also active as a disease modifying antirheumatic drug (DMARD). Azathioprine is a purine analog with immunosuppressive effects.

Technology Process of 5-Mercapto-1-methyl-4-nitroimidazole

There total 1 articles about 5-Mercapto-1-methyl-4-nitroimidazole 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:

→ 1-methyl-4-nitro-5-mercaptoimidazole (6339-54-4)

Guidance literature:

5-Chlor-4-nitro-1-methyl-imidazol, 1) H2S, Natriumaethylat-Lsg., 50-55grad, 12 h, 2) Kochen, 4 h;

DOI:10.1021/jo01065a043