2-oxo-6-(pyridin-3-yl)-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 259478
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: c1(c(=O)[nH]c(cc1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc([nH]c1=O)c1cccnc1
• InChI: InChI=1S/C11H8N2O3/c14-10-8(11(15)16)3-4-9(13-10)7-2-1-5-12-6-7/h1-6H,(H,13,14)(H,15,16)
• InChIKey: PVZPPPFCSRLPSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-(pyridin-3-yl)-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-oxo-6-(pyridin-3-yl)-1H-pyridine-3-carboxylic acid
• Synonyms: 2-oxo-6-(pyridin-3-yl)-1,2-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD11656485
• PubChem SID: 164315388
• PubChem CID: 9990873

CALCULATED PROPERTIES

• Acid pKa: 3.4920194
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1047823
• LogD (pH = 7.4): -3.599383
• Log P: -1.2737776
• Molar Refractivity: 57.6458 cm^3
• Polarizability: 21.101152 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 306 - 308°C
• Hydrophobicity(logP): 0.269

Product Information

• Purity: 95%