N-[(4-methylphenyl)methyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 254579
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: n1(C(=O)NCc2ccc(cc2)C)cncc1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)n1cncc1
• InChI: InChI=1S/C12H13N3O/c1-10-2-4-11(5-3-10)8-14-12(16)15-7-6-13-9-15/h2-7,9H,8H2,1H3,(H,14,16)
• InChIKey: WFPHUYDNNMWMHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methylphenyl)methyl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[(4-methylphenyl)methyl]imidazole-1-carboxamide
• Synonyms: N-(4-methylbenzyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD09863312
• PubChem SID: 164310489
• PubChem CID: 28818831

CALCULATED PROPERTIES

• Acid pKa: 15.310302
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3020321
• LogD (pH = 7.4): 1.3026026
• Log P: 1.3026099
• Molar Refractivity: 61.5103 cm^3
• Polarizability: 23.363419 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 0.724

Product Information

• Purity: 95%