6-chloro-2-oxo-1,2-dihydropyridine-4-carboxylic acid

• ChemBase ID: 248259
• Molecular Formular: C6H4ClNO3
• Molecular Mass: 173.55386
• Monoisotopic Mass: 172.98797067
• SMILES: c1(cc([nH]c(=O)c1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cc(Cl)[nH]c(=O)c1
• InChI: InChI=1S/C6H4ClNO3/c7-4-1-3(6(10)11)2-5(9)8-4/h1-2H,(H,8,9)(H,10,11)
• InChIKey: LKBKBWHQEQTDOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-oxo-1,2-dihydropyridine-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-6-oxo-1H-pyridine-4-carboxylic acid
• Synonyms: 6-chloro-2-oxo-1,2-dihydropyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD07437951
• PubChem SID: 164304169
• PubChem CID: 236980

CALCULATED PROPERTIES

• Acid pKa: 3.0312924
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.312823
• LogD (pH = 7.4): -3.3556662
• Log P: 0.12122698
• Molar Refractivity: 48.8947 cm^3
• Polarizability: 14.344892 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 0.362

Product Information

• Purity: 95%