4-oxo-1,4-dihydropyridine-3-carboxylic acid

• ChemBase ID: 286739
• Molecular Formular: C6H5NO3
• Molecular Mass: 139.1088
• Monoisotopic Mass: 139.02694303
• SMILES: O=c1c(c[nH]cc1)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]ccc1=O
• InChI: InChI=1S/C6H5NO3/c8-5-1-2-7-3-4(5)6(9)10/h1-3H,(H,7,8)(H,9,10)
• InChIKey: CHCUBGPSZDGABM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1,4-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 4-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 4-Hydroxynicotinic acid

Database IDs

• CAS Number: 609-70-1
• MDL Number: MFCD00040286
• PubChem SID: 180672270
• PubChem CID: 69113

CALCULATED PROPERTIES

• Acid pKa: 3.8339722
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8083965
• LogD (pH = 7.4): -3.3854563
• Log P: -0.13900526
• Molar Refractivity: 33.6907 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%