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

• ChemBase ID: 290203
• Molecular Formular: C6H5NO4
• Molecular Mass: 155.1082
• Monoisotopic Mass: 155.02185765
• SMILES: O=C(c1cccc(=O)n1O)O
• Canonical SMILES: OC(=O)c1cccc(=O)n1O
• InChI: InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(9)10)7(5)11/h1-3,11H,(H,9,10)
• InChIKey: QJEZBSWVHDOAFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid
• IUPAC Traditional name: 1-hydroxy-6-oxopyridine-2-carboxylic acid
• Synonyms: 1-Hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid

Database IDs

• CAS Number: 94781-89-2
• PubChem SID: 180675734
• PubChem CID: 11084106

CALCULATED PROPERTIES

• Acid pKa: 3.540214
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3243246
• LogD (pH = 7.4): -4.2455826
• Log P: -0.35869333
• Molar Refractivity: 37.1152 cm^3
• Polarizability: 13.105805 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%