3-(1H-imidazole-2-carbonyl)pyridine

• ChemBase ID: 114817
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: c1(ncc[nH]1)C(=O)c1cnccc1
• Canonical SMILES: O=C(c1ncc[nH]1)c1cccnc1
• InChI: InChI=1S/C9H7N3O/c13-8(9-11-4-5-12-9)7-2-1-3-10-6-7/h1-6H,(H,11,12)
• InChIKey: PBBSMRSSNMUEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazole-2-carbonyl)pyridine
• IUPAC Traditional name: 3-(1H-imidazole-2-carbonyl)pyridine
• Synonyms: 1H-Imidazol-2-yl(pyridin-3-yl)methanone

Database IDs

• MDL Number: MFCD08061282
• PubChem SID: 162099823
• PubChem CID: 7147291

CALCULATED PROPERTIES

• Acid pKa: 9.974344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44897243
• LogD (pH = 7.4): 0.47256565
• Log P: 0.4740013
• Molar Refractivity: 46.9086 cm^3
• Polarizability: 17.906832 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.042

Product Information

• Purity: 95+%