1-phenyl-1H-imidazole-5-carboxamide

• ChemBase ID: 274282
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: c1(n(cnc1)c1ccccc1)C(=O)N
• Canonical SMILES: NC(=O)c1cncn1c1ccccc1
• InChI: InChI=1S/C10H9N3O/c11-10(14)9-6-12-7-13(9)8-4-2-1-3-5-8/h1-7H,(H2,11,14)
• InChIKey: SHGCIEOTAUJRPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-imidazole-5-carboxamide
• IUPAC Traditional name: 3-phenylimidazole-4-carboxamide
• Synonyms: 1-phenyl-1H-imidazole-5-carboxamide

Database IDs

• MDL Number: MFCD11643420
• PubChem SID: 164330192
• PubChem CID: 43236658

CALCULATED PROPERTIES

• Acid pKa: 13.967085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.38980925
• LogD (pH = 7.4): -0.32472062
• Log P: -0.3238
• Molar Refractivity: 62.9623 cm^3
• Polarizability: 20.248331 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.549

Product Information

• Purity: 95%