3-(2-methyl-4-nitro-1H-imidazol-1-yl)propanoic acid

Base Information

• Chemical Name: 3-(2-methyl-4-nitro-1H-imidazol-1-yl)propanoic acid
• CAS No.: 16935-04-9
• Molecular Formula: C₇H₉N₃O₄
• Molecular Weight: 199.166
• DSSTox Substance ID: DTXSID70434757
• Nikkaji Number: J323.845H
• Wikidata: Q82249252
• Mol file: 16935-04-9.mol

Synonyms:16935-04-9;3-(2-methyl-4-nitro-1H-imidazol-1-yl)propanoic acid;3-(2-methyl-4-nitroimidazol-1-yl)propanoic acid;1H-Imidazole-1-propanoicacid, 2-methyl-4-nitro-;3-(2-Methyl-4-nitro-1H-imidazol-1-yl)propanoicacid;2-Methyl-5-nitro-1-imidazolepropinoic acid;3-(2-methyl-4-nitroimidazolyl)propanoic acid;F3305-0590;SCHEMBL4058834;DTXSID70434757;MFCD00134515;AKOS000276493;CS-0251379;EN300-54560;VU0609682-1;A921444;3-(2-Methyl-4-nitro-1H-imidazol-1-yl)propionic acid;Z228590070

Chemical Property of 3-(2-methyl-4-nitro-1H-imidazol-1-yl)propanoic acid

Chemical Property:

• Boiling Point: 476.4±25.0 °C(Predicted)
• PKA: 4.32±0.10(Predicted)
• PSA: 100.94000
• Density: 1.51±0.1 g/cm3(Predicted)
• LogP: 1.09760
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 199.05930578
• Heavy Atom Count: 14
• Complexity: 240

Purity/Quality:

97% ^*data from raw suppliers

3-(2-Methyl-4-nitro-1H-imidazol-1-yl)propanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC(=CN1CCC(=O)O)[N+](=O)[O-]

Technology Process of 3-(2-methyl-4-nitro-1H-imidazol-1-yl)propanoic acid

There total 1 articles about 3-(2-methyl-4-nitro-1H-imidazol-1-yl)propanoic 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: 91.0%

2-methyl-4-nitro-1H-imidazole (696-23-1) + acrylic acid (79-10-7) → 1-<2-Carboxyethyl>-2-methyl-4-nitro-imidazol (16935-04-9)

Guidance literature:

With pyridine; In dimethyl sulfoxide; at 135 - 140 ℃;

DOI:10.1021/jo00298a070

Reference yield: 95.0%

1-<2-Carboxyethyl>-2-methyl-4-nitro-imidazol (16935-04-9) → 3-(5-Bromo-2-methyl-4-nitro-imidazol-1-yl)-propionic acid (139975-81-8)

Guidance literature:

With bromine; potassium hydrogencarbonate; In N,N-dimethyl-formamide; at 60 - 70 ℃; for 3h;

DOI:10.1021/jo00037a051

Reference yield: 80.0%

copper(II) acetate monohydrate (6046-93-1) + 1-<2-Carboxyethyl>-2-methyl-4-nitro-imidazol (16935-04-9) → copper(II)(3-(1-(2-methyl-4-nitroimidazoyl))propionate)2

Guidance literature:

In water; copper(II) acetate monohydrate and the ligand (molar ratio 1:2) were dissolved in hot water;; after filtration, the ppt. was dried in vac.; elem. anal.;;

DOI:10.1016/S0277-5387(00)83571-8

upstream raw materials:

2-methyl-4-nitro-1H-imidazole

acrylic acid

Downstream raw materials:

3-(5-Bromo-2-methyl-4-nitro-imidazol-1-yl)-propionic acid