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

• ChemBase ID: 294356
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: O=C(c1cncc(c2cccnc2)c1)O
• Canonical SMILES: OC(=O)c1cncc(c1)c1cccnc1
• InChI: InChI=1S/C11H8N2O2/c14-11(15)10-4-9(6-13-7-10)8-2-1-3-12-5-8/h1-7H,(H,14,15)
• InChIKey: BDYBZQYAJHFPGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-3-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(pyridin-3-yl)pyridine-3-carboxylic acid
• Synonyms: [3,3'-Bipyridine]-5-carboxylic acid

Database IDs

• CAS Number: 1970-81-6
• MDL Number: MFCD06254786
• PubChem SID: 180679887
• PubChem CID: 4738584

CALCULATED PROPERTIES

• Acid pKa: 3.7985485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8157559
• LogD (pH = 7.4): -2.3726175
• Log P: -0.11790206
• Molar Refractivity: 54.1366 cm^3
• Polarizability: 21.805973 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%