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

• ChemBase ID: 290006
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: O=C(c1cccc(c2cccnc2)n1)O
• Canonical SMILES: OC(=O)c1cccc(n1)c1cccnc1
• InChI: InChI=1S/C11H8N2O2/c14-11(15)10-5-1-4-9(13-10)8-3-2-6-12-7-8/h1-7H,(H,14,15)
• InChIKey: JDIWAIVHNHCTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyridin-3-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(pyridin-3-yl)pyridine-2-carboxylic acid
• Synonyms: [2,3'-Bipyridine]-6-carboxylic acid

Database IDs

• CAS Number: 1211540-72-5
• PubChem SID: 180675537
• PubChem CID: 45116442

CALCULATED PROPERTIES

• Acid pKa: 0.8164391
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19286484
• LogD (pH = 7.4): -1.6703794
• Log P: 0.46042803
• Molar Refractivity: 53.3926 cm^3
• Polarizability: 21.81405 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%