1,2-dimethyl-4-nitro-1H-imidazole-5-carboxylic acid

Base Information

• Chemical Name: 1,2-dimethyl-4-nitro-1H-imidazole-5-carboxylic acid
• CAS No.: 54828-06-7
• Molecular Formula: C₆H₇N₃O₄
• Molecular Weight: 185.139
• Hs Code.: 2933290090
• European Community (EC) Number: 640-520-0
• DSSTox Substance ID: DTXSID30361419
• Wikidata: Q82143755
• ChEMBL ID: CHEMBL1604271
• Mol file: 54828-06-7.mol

Synonyms:1,2-dimethyl-4-nitro-1H-imidazole-5-carboxylic acid;54828-06-7;2,3-dimethyl-5-nitroimidazole-4-carboxylic acid;Oprea1_258507;MLS000674968;CHEMBL1604271;DTXSID30361419;HMS2656E15;MFCD02642155;STK681094;AKOS005596312;SMR000313571;CS-0322940;EU-0020109;1,2-dimethyl-4-nitro-1H-imidazole-5-carboxylicacid;3H-Imidazole-4-carboxylic acid, 2,3-dimethyl-5-nitro-

Chemical Property of 1,2-dimethyl-4-nitro-1H-imidazole-5-carboxylic acid

Chemical Property:

• PSA: 100.94000
• LogP: 0.85810
• XLogP3: -0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 185.04365571
• Heavy Atom Count: 13
• Complexity: 239

Purity/Quality:

97% ^*data from raw suppliers

1,2-DIMETHYL-4-NITRO-1H-IMIDAZOLE-5-CARBOXYLIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: CC1=NC(=C(N1C)C(=O)O)[N+](=O)[O-]

Technology Process of 1,2-dimethyl-4-nitro-1H-imidazole-5-carboxylic acid

There total 2 articles about 1,2-dimethyl-4-nitro-1H-imidazole-5-carboxylic acid 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:

5-bromo-1,2-dimethyl-4-nitro-1H-imidazole (21117-52-2) → 2,3-dimethyl-5-nitro-3H-imidazole-4-carboxylic acid (54828-06-7)

Guidance literature:

Multi-step reaction with 2 steps

1: KI / ethanol / Heating

2: aq. H₂SO₄ / Heating

With sulfuric acid; potassium iodide; In ethanol;

DOI:10.1016/j.bmcl.2006.11.087

Reference yield:

1,2-dimethyl-4-nitro-5-cyanoimidazole (127342-45-4) → 2,3-dimethyl-5-nitro-3H-imidazole-4-carboxylic acid (54828-06-7)

Guidance literature:

With sulfuric acid; Heating;

DOI:10.1016/j.bmcl.2006.11.087

Reference yield:

2,3-dimethyl-5-nitro-3H-imidazole-4-carboxylic acid (54828-06-7) → 2,3-Dimethyl-5-nitro-3H-imidazole-4-carboxylic acid (2-hydroxy-ethyl)-amide (132038-67-6)

Guidance literature:

Multi-step reaction with 2 steps

1: SOCl₂ / Heating

2: 2.5 h / Heating

With thionyl chloride;

DOI:10.1023/A:1005283410644

upstream raw materials:

1,2-dimethyl-4-nitro-5-cyanoimidazole

5-bromo-1,2-dimethyl-4-nitro-1H-imidazole

Downstream raw materials:

2,3-Dimethyl-5-nitro-3H-imidazole-4-carboxylic acid (2-hydroxy-ethyl)-amide

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