1-Benzyl-1H-imidazole-4-carboxylic acid

Base Information

• Chemical Name: 1-Benzyl-1H-imidazole-4-carboxylic acid
• CAS No.: 676372-30-8
• Molecular Formula: C11H10N2O2
• Molecular Weight: 202.213
• DSSTox Substance ID: DTXSID40431051
• Nikkaji Number: J2.064.504K
• Wikidata: Q82244843

Synonyms:1-Benzyl-1H-imidazole-4-carboxylic acid;676372-30-8;1-benzylimidazole-4-carboxylic Acid;1H-Imidazole-4-carboxylic acid, 1-(phenylmethyl)-;SCHEMBL3688462;DTXSID40431051;BCB37230;n-benzylimidazole-5-carboxylic acid;MFCD07376016;AKOS022538341;BS-3636;1-Benzyl-1H-imidazole-4-carboxylicacid;EN300-1228195;F1907-1354;Z1508954212

Chemical Property of 1-Benzyl-1H-imidazole-4-carboxylic acid

Chemical Property:

• Melting Point: 221-222 °C(Solv: ethanol (64-17-5))
• Boiling Point: 450.3±20.0 °C(Predicted)
• PKA: 1.62±0.10(Predicted)
• PSA: 55.12000
• Density: 1.24±0.1 g/cm3(Predicted)
• LogP: 1.62960
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 202.074227566
• Heavy Atom Count: 15
• Complexity: 227

Purity/Quality:

98%+ ^*data from raw suppliers

1-Benzyl-1H-imidazole-4-carboxylicacid 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CN2C=C(N=C2)C(=O)O

Technology Process of 1-Benzyl-1H-imidazole-4-carboxylic acid

There total 3 articles about 1-Benzyl-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:

1-benzyl-1H-imidazole-4-carboxylic acid ethyl ester → 1-benzyl-1H-imidazole-4-carboxylic acid (676372-30-8)

Guidance literature:

With lithium hydroxide monohydrate; water; In tetrahydrofuran; at 20 ℃; for 20h;

Reference yield:

4,5-dicyano-1-(phenylmethyl)-1H-imidazole (123124-90-3) → 1-benzyl-1H-imidazole-4-carboxylic acid (676372-30-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 94 percent / aq. NaOH / 2 h / Heating

2: 80 percent / N,N-dimethyl-acetamide / 4 h / 165 °C

With sodium hydroxide; In N,N-dimethyl acetamide;

DOI:10.1016/j.tet.2004.05.067

Reference yield:

benzyl chloride (100-44-7) → 1-benzyl-1H-imidazole-4-carboxylic acid (676372-30-8)

Guidance literature:

Multi-step reaction with 3 steps

1.1: NaH / dimethylformamide; various solvent(s) / 20 °C

1.2: 81 percent / dimethylformamide; various solvent(s) / 12 h / 20 °C

2.1: 94 percent / aq. NaOH / 2 h / Heating

3.1: 80 percent / N,N-dimethyl-acetamide / 4 h / 165 °C

With sodium hydroxide; sodium hydride; In N,N-dimethyl acetamide; N,N-dimethyl-formamide;

DOI:10.1016/j.tet.2004.05.067

upstream raw materials:

4,5-dicyano-1-(phenylmethyl)-1H-imidazole

benzyl chloride

Downstream raw materials:

N-(5-bromo-1-pivaloylindolin-6-yl)-(1-benzylimidazol-4-yl)carboxamide

1-benzyl-N-p-tolyl-1H-imidazole-4-carboxamide

N-(5-bromo-1-pivaloylindolin-6-yl)-N-methyl-(1-benzylimidazol-4-yl)carboxamide

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