2-(1H-imidazol-1-yl)benzamide

• ChemBase ID: 39946
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: c1(c(n2cncc2)cccc1)C(=O)N
• Canonical SMILES: NC(=O)c1ccccc1n1cncc1
• InChI: InChI=1S/C10H9N3O/c11-10(14)8-3-1-2-4-9(8)13-6-5-12-7-13/h1-7H,(H2,11,14)
• InChIKey: LCERCEHXDJYDTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)benzamide
• IUPAC Traditional name: 2-(imidazol-1-yl)benzamide
• Synonyms: 2-(1H-Imidazol-1-yl)benzenecarboxamide

Database IDs

• CAS Number: 25373-52-8
• MDL Number: MFCD00127076
• PubChem SID: 161003253
• PubChem CID: 1487838

CALCULATED PROPERTIES

• Acid pKa: 14.898192
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.72691965
• LogD (pH = 7.4): -0.12548676
• Log P: -0.088
• Molar Refractivity: 63.0848 cm^3
• Polarizability: 20.247786 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178 °C; 176-178°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%