N-benzyl-1H-imidazole-1-carboxamide

• ChemBase ID: 254367
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1(C(=O)NCc2ccccc2)cncc1
• Canonical SMILES: O=C(n1cncc1)NCc1ccccc1
• InChI: InChI=1S/C11H11N3O/c15-11(14-7-6-12-9-14)13-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,13,15)
• InChIKey: RFPPSZYJTYMFOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-benzylimidazole-1-carboxamide
• Synonyms: N-benzyl-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD09802153
• PubChem SID: 164310277
• PubChem CID: 17525397

CALCULATED PROPERTIES

• Acid pKa: 15.293512
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.78861076
• LogD (pH = 7.4): 0.7891813
• Log P: 0.78918856
• Molar Refractivity: 56.4691 cm^3
• Polarizability: 21.599842 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.225

Product Information

• Purity: 95%