2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 119926
• Molecular Formular: C6H5NO3
• Molecular Mass: 139.1088
• Monoisotopic Mass: 139.02694303
• SMILES: c1(c(=O)[nH]ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc[nH]c1=O
• InChI: InChI=1S/C6H5NO3/c8-5-4(6(9)10)2-1-3-7-5/h1-3H,(H,7,8)(H,9,10)
• InChIKey: UEYQJQVBUVAELZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 2-oxo-1,2-dihydropyridine-3-carboxylic acid; 2-Hydroxynicotinic acid

Database IDs

• CAS Number: 609-71-2
• MDL Number: MFCD00010100
• PubChem SID: 162108103
• PubChem CID: 69114

CALCULATED PROPERTIES

• Acid pKa: 3.828107
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.070949
• LogD (pH = 7.4): -3.6451879
• Log P: -0.395895
• Molar Refractivity: 34.1196 cm^3
• Polarizability: 12.4002 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%