2-(pyridine-4-carbonyl)pyridine

• ChemBase ID: 58565
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: c1cccc(n1)C(=O)c1ccncc1
• Canonical SMILES: O=C(c1ccccn1)c1ccncc1
• InChI: InChI=1S/C11H8N2O/c14-11(9-4-7-12-8-5-9)10-3-1-2-6-13-10/h1-8H
• InChIKey: PAMJMJCMSLYAJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridine-4-carbonyl)pyridine
• IUPAC Traditional name: 2-(pyridine-4-carbonyl)pyridine
• Synonyms: Pyridin-2-yl(pyridin-4-yl)methanone

Database IDs

• CAS Number: 56970-92-4
• MDL Number: MFCD03084340
• PubChem SID: 162063328
• PubChem CID: 849554

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3818629
• LogD (pH = 7.4): 1.3830887
• Log P: 1.3831043
• Molar Refractivity: 51.9477 cm^3
• Polarizability: 20.184872 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false