6-oxo-1,6-dihydropyridine-2-carboxylic acid

• ChemBase ID: 255833
• Molecular Formular: C6H5NO3
• Molecular Mass: 139.1088
• Monoisotopic Mass: 139.02694303
• SMILES: [nH]1c(C(=O)O)cccc1=O
• Canonical SMILES: OC(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C6H5NO3/c8-5-3-1-2-4(7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
• InChIKey: VRCWSYYXUCKEED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1,6-dihydropyridine-2-carboxylic acid
• IUPAC Traditional name: 6-oxo-1H-pyridine-2-carboxylic acid
• Synonyms: 6-oxo-1,6-dihydropyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD00192220
• PubChem SID: 164311743
• PubChem CID: 242721

CALCULATED PROPERTIES

• Acid pKa: 3.840924
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0181909
• LogD (pH = 7.4): -3.5986137
• Log P: -0.3555116
• Molar Refractivity: 35.3506 cm^3
• Polarizability: 12.4002 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -0.43

Product Information

• Purity: 95%