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

• ChemBase ID: 292555
• Molecular Formular: C6H4ClNO3
• Molecular Mass: 173.55386
• Monoisotopic Mass: 172.98797067
• SMILES: OC(=O)c1ccc(Cl)c(=O)[nH]1
• Canonical SMILES: OC(=O)c1ccc(c(=O)[nH]1)Cl
• InChI: InChI=1S/C6H4ClNO3/c7-3-1-2-4(6(10)11)8-5(3)9/h1-2H,(H,8,9)(H,10,11)
• InChIKey: GJCDETCQSYSYFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-oxo-1,6-dihydropyridine-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-oxo-1H-pyridine-2-carboxylic acid
• Synonyms: 5-Chloro-6-oxo-1,6-dihydropyridine-2-carboxylic acid

Database IDs

• CAS Number: 103997-21-3
• PubChem SID: 180678086
• PubChem CID: 23318258

CALCULATED PROPERTIES

• Acid pKa: 3.41596
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7670047
• LogD (pH = 7.4): -3.0942647
• Log P: 0.30527404
• Molar Refractivity: 40.1419 cm^3
• Polarizability: 14.350134 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%