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

• ChemBase ID: 803913
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: [nH]1cncc1C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc[nH]1)Nc1ccccc1
• InChI: InChI=1S/C10H9N3O/c14-10(9-6-11-7-12-9)13-8-4-2-1-3-5-8/h1-7H,(H,11,12)(H,13,14)
• InChIKey: HYPSKNLBXKFNBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-1H-imidazole-5-carboxamide
• IUPAC Traditional name: N-phenyl-3H-imidazole-4-carboxamide
• Synonyms: N-PHENYL-1H-IMIDAZOLE-5-CARBOXAMIDE

Database IDs

• CAS Number: 13189-13-4

CALCULATED PROPERTIES

• Acid pKa: 9.000465
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.76974756
• LogD (pH = 7.4): 0.8555169
• Log P: 0.8666617
• Molar Refractivity: 54.4238 cm^3
• Polarizability: 19.759638 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%