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

• ChemBase ID: 114816
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: C(=O)(c1ncc[nH]1)c1ncccc1
• Canonical SMILES: O=C(c1ncc[nH]1)c1ccccn1
• InChI: InChI=1S/C9H7N3O/c13-8(9-11-5-6-12-9)7-3-1-2-4-10-7/h1-6H,(H,11,12)
• InChIKey: LIFBOSHUEFDJAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08061281
• PubChem SID: 162101242
• PubChem CID: 7147289

CALCULATED PROPERTIES

• Acid pKa: 9.703251
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8448198
• LogD (pH = 7.4): 0.8575842
• Log P: 0.8598516
• Molar Refractivity: 46.5366 cm^3
• Polarizability: 17.911568 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.08

Product Information

• Purity: 95+%