1-Methyl-2-nitroimidazole

Base Information

• Chemical Name: 1-Methyl-2-nitroimidazole
• CAS No.: 1671-82-5
• Molecular Formula: C4H5 N3 O2
• Molecular Weight: 127.103
• NSC Number: 307223
• UNII: R74LUE6SLE
• DSSTox Substance ID: DTXSID30168228
• Nikkaji Number: J54.031E
• ChEMBL ID: CHEMBL303522
• Mol file: 1671-82-5.mol

Synonyms:1-methyl-2-nitroimidazole

Chemical Property of 1-Methyl-2-nitroimidazole

Chemical Property:

• Vapor Pressure: 0.000662mmHg at 25°C
• Melting Point: 100-102 °C
• Refractive Index: 1.5000 (estimate)
• Boiling Point: 308.9°Cat760mmHg
• PKA: 1.10±0.25(Predicted)
• Flash Point: 140.6°C
• PSA: 63.64000
• Density: 1.44g/cm³
• LogP: 0.85150
• Storage Temp.: 2-8°C
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 127.038176411
• Heavy Atom Count: 9
• Complexity: 122

Purity/Quality:

97% ^*data from raw suppliers

1-Methyl-2-nitro-1H-imidazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=CN=C1[N+](=O)[O-]

Technology Process of 1-Methyl-2-nitroimidazole

There total 7 articles about 1-Methyl-2-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: 100.0%

2-nitro-1H-imidazole (527-73-1) + methyl iodide (74-88-4) → 1-methyl-2-nitroimidazole (1671-82-5,176738-19-5)

Guidance literature:

With caesium carbonate; In N,N-dimethyl-formamide; at 50 ℃; Inert atmosphere;

Reference yield: 93.5%

2-nitro-1H-imidazole (527-73-1) + N,N-dimethyl-formamide dimethyl acetal (4637-24-5) → 1-methyl-2-nitroimidazole (1671-82-5,176738-19-5)

Guidance literature:

In N,N-dimethyl-formamide; at 80 ℃; for 2h; Temperature;

Reference yield: 39.0%

2-nitro-1H-imidazole (527-73-1) + dimethyl sulfate (77-78-1) → 1-methyl-2-nitroimidazole (1671-82-5,176738-19-5)

Guidance literature:

With sodium hydrogencarbonate; In water; at 60 - 65 ℃;

DOI:10.1039/b509260d

upstream raw materials:

2-nitro-1H-imidazole

dimethyl sulfate

1-methyl-1H-imidazole

methyl iodide

Downstream raw materials:

4-bromo-1-methyl-2-nitroimidazole

5-bromo-1-methyl-2-nitroimidazole

4,5-dibromo-1-methyl-2-nitroimidazole

1-methyl-2-nitroimidazolium picrate