2-(pyridin-2-yl)pyridine-3-carboxylic acid

• ChemBase ID: 87357
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: n1c(cccc1)c1c(cccn1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1c1ccccn1
• InChI: InChI=1S/C11H8N2O2/c14-11(15)8-4-3-7-13-10(8)9-5-1-2-6-12-9/h1-7H,(H,14,15)
• InChIKey: OQVVVVYHNKQXHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(pyridin-2-yl)pyridine-3-carboxylic acid
• Synonyms: 2-(Pyridin-2-yl)nicotinic acid; 2,2'-Bipyridine-3-carboxylic acid

Database IDs

• CAS Number: 220340-46-5
• PubChem SID: 162074462
• PubChem CID: 9942423

CALCULATED PROPERTIES

• Acid pKa: 3.6978612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22751863
• LogD (pH = 7.4): -1.7082689
• Log P: 1.4289447
• Molar Refractivity: 53.3926 cm^3
• Polarizability: 21.81734 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Store under Argon