1H-Imidazole-4-carboxamide, 5-methyl-1-(phenylmethyl)-

Base Information

• Chemical Name: 1H-Imidazole-4-carboxamide, 5-methyl-1-(phenylmethyl)-
• CAS No.: 108418-73-1
• Molecular Formula: C12H13N3O
• Molecular Weight: 215.25100
• DSSTox Substance ID: DTXSID30551959
• Wikidata: Q82431886
• Mol file: 108418-73-1.mol

Synonyms:108418-73-1;1-benzyl-5-methylimidazole-4-carboxamide;1H-Imidazole-4-carboxamide, 5-methyl-1-(phenylmethyl)-;DTXSID30551959;1-Benzyl-5-methyl-1H-imidazole-4-carboxamide

Chemical Property of 1H-Imidazole-4-carboxamide, 5-methyl-1-(phenylmethyl)-

Chemical Property:

• Melting Point: 232-234 °C
• Boiling Point: 444.3±33.0 °C(Predicted)
• PSA: 61.90000
• Density: 1.21±0.1 g/cm3(Predicted)
• LogP: 2.22290
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 215.105862047
• Heavy Atom Count: 16
• Complexity: 251

Purity/Quality:

5-methyl-1-(phenylmethyl)-1H-Imidazole-4-carboxamide 97.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(N=CN1CC2=CC=CC=C2)C(=O)N

Technology Process of 1H-Imidazole-4-carboxamide, 5-methyl-1-(phenylmethyl)-

There total 3 articles about 1H-Imidazole-4-carboxamide, 5-methyl-1-(phenylmethyl)- 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: 69.0%

5-methyl-1-(phenylmethyl)-1H-imidazole-4-carboxylic acid ethyl ester (75815-53-1) → 5-methyl-1-(phenylmethyl)-1H-imidazole-4-carboxamide (108418-73-1)

Guidance literature:

With ammonium hydroxide; ammonium chloride; at 100 ℃; for 7h;

DOI:10.1021/jo00228a042

Reference yield:

benzyl bromide (100-39-0) → 5-methyl-1-(phenylmethyl)-1H-imidazole-4-carboxamide (108418-73-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) NaH / 1.) THF, RT, 2 h, 2.) THF, RT, overnight

2: 69 percent / conc. NH₄OH, NH₄Cl / 7 h / 100 °C

With ammonium hydroxide; sodium hydride; ammonium chloride;

DOI:10.1021/jo00228a042

Reference yield:

Ethyl 5-Methyl-4-imidazolecarboxylate (51605-32-4) → 5-methyl-1-(phenylmethyl)-1H-imidazole-4-carboxamide (108418-73-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) NaH / 1.) THF, RT, 2 h, 2.) THF, RT, overnight

2: 69 percent / conc. NH₄OH, NH₄Cl / 7 h / 100 °C

With ammonium hydroxide; sodium hydride; ammonium chloride;

DOI:10.1021/jo00228a042

upstream raw materials:

5-methyl-1-(phenylmethyl)-1H-imidazole-4-carboxylic acid ethyl ester

benzyl bromide

Ethyl 5-Methyl-4-imidazolecarboxylate

Downstream raw materials:

5,6-dihydro-1-methyl-6-phenylimidazo<1,5-a>pyrazin-8(7H)-one

1-methyl-6-phenylimidazo<1,5-a>pyrazin-8(7H)-one

7,8-dihydro-1-methyl-8-oxo-6-phenyl-2-(phenylmethyl)imidazo<1,5-a>pyrazinium bromide

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