4-(1H-imidazole-2-carbonyl)pyridine

• ChemBase ID: 114818
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: c1(ncc[nH]1)C(=O)c1ccncc1
• Canonical SMILES: O=C(c1ncc[nH]1)c1ccncc1
• InChI: InChI=1S/C9H7N3O/c13-8(9-11-5-6-12-9)7-1-3-10-4-2-7/h1-6H,(H,11,12)
• InChIKey: IGCIZPNADAAYAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazole-2-carbonyl)pyridine
• IUPAC Traditional name: 4-(1H-imidazole-2-carbonyl)pyridine
• Synonyms: 1H-Imidazol-2-yl(pyridin-4-yl)methanone

Database IDs

• MDL Number: MFCD08061283
• PubChem SID: 162101284
• PubChem CID: 7147292

CALCULATED PROPERTIES

• Acid pKa: 10.0158415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45175868
• LogD (pH = 7.4): 0.47270185
• Log P: 0.4740013
• Molar Refractivity: 46.9086 cm^3
• Polarizability: 17.907085 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.041

Product Information

• Purity: 95+%