2-Methyl-1H-imidazole-4-carboxylic acid

Base Information

• Chemical Name: 2-Methyl-1H-imidazole-4-carboxylic acid
• CAS No.: 1457-58-5
• Molecular Formula: C5H6N2O2
• Molecular Weight: 126.115
• Hs Code.: 2933290090
• European Community (EC) Number: 215-943-5
• NSC Number: 109147
• DSSTox Substance ID: DTXSID20163141
• Nikkaji Number: J298.641H
• Wikidata: Q72491572
• Metabolomics Workbench ID: 164820
• Mol file: 1457-58-5.mol

Synonyms:2-Methyl-1H-imidazole-4-carboxylic acid;1457-58-5;2-methyl-1H-imidazole-5-carboxylic acid;2-Methylimidazole-4-carboxylic acid;1H-Imidazole-4-carboxylic acid, 2-methyl-;EINECS 215-943-5;MFCD00234110;NSC109147;NSC 109147;SCHEMBL170375;YSCH0200;2-Methyl-imidazol-4-carbonsaure;DTXSID20163141;AKOS005362977;AKOS011535464;AB05025;AM84418;CS-W023071;NSC-109147;2-Methyl-1H-imidazole-4-carboxylicacid;2-methyl-1H-imidazole-5-carboxylicacid;BS-13117;SY015260;1H-Imidazole-5-carboxylic acid, 2-methyl-;2-Methyl-1H-imidazole-4-carboxylic acid #;FT-0671850;EN300-72409;A26108;2-METHYL-3H-IMIDAZOLE-4-CARBOXYLIC ACID;J-509906;F8881-4124;Z969202142;2-methyl-1H-imidazole-4-carboxylic acid;2-Methyl-1H-imidazole-5-carboxylic acid

Chemical Property of 2-Methyl-1H-imidazole-4-carboxylic acid

Chemical Property:

• Vapor Pressure: 7.36E-10mmHg at 25°C
• Refractive Index: 1.595
• Boiling Point: 475.8 °C at 760 mmHg
• PKA: 2.76±0.10(Predicted)
• Flash Point: 241.5 °C
• PSA: 65.98000
• Density: 1.404 g/cm³
• LogP: 0.41630
• Storage Temp.: 2-8°C
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 126.042927438
• Heavy Atom Count: 9
• Complexity: 126

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Methyl-1H-imidazole-5-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC=C(N1)C(=O)O
• Uses: 2-Methyl-1H-imidazole-4-carboxylic acid can be used as an intermediate for the preparation of heteroaryl oxadiazole derivative useful for the treatment of hyperproliferative and angiogenesis disorders.

Technology Process of 2-Methyl-1H-imidazole-4-carboxylic acid

There total 6 articles about 2-Methyl-1H-imidazole-4-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: 79.0%

2-methylimidazole-4(5)-carbaldehyde (35034-22-1) → 2-methyl-1H-imidazole-4-carboxylic acid (1457-58-5)

Guidance literature:

2-methylimidazole-4⁽⁵⁾-carbaldehyde; With aminosulfonic acid; In acetonitrile; at 0 ℃; for 0.0833333h;

With sodium chlorite; 2-methyl-but-2-ene; In water; acetonitrile; at 20 ℃; for 4h;

Reference yield:

→ 2-methyl-1H-imidazole-4-carboxylic acid (1457-58-5)

Guidance literature:

With hydrogenchloride; at 130 ℃;

DOI:10.1039/CT9191500217

Reference yield:

→ 2-methyl-3H-imidazole-4-carboxylic acid (1457-58-5)

Guidance literature:

With nitric acid;

upstream raw materials:

2-methylimidazole-4⁽⁵⁾-carbaldehyde

4,5-dimethylimidazole

ethyl 4⁽⁵⁾-methylimidazole-5⁽⁴⁾-carboxylate

Downstream raw materials:

C₂₆H₂₇N₅O₇S

2-methyl-1H-imidazole-4-carboxylic acid methyl ester

(S)-N-(1-(3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl)propan-2-yl)-2-methyl-1H-imidazole-4-carboxamide

N-((S)-1-(3-(3-Chloro-4-cyanophenyl)-1H-pyrazol-1-yl)propan-2-yl)-1-(1-cyanoethyl)-2-methyl-1H-imidazole-4-carboxamide

Refernces

• 1、 -. "LXR MODULATORS". Page/Page column 185. . Retrieved 2014/09/29.