6-(4-chlorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 31546
• Molecular Formular: C12H8ClNO3
• Molecular Mass: 249.64982
• Monoisotopic Mass: 249.0192708
• SMILES: c1(c(=O)[nH]c(cc1)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1ccc(c(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C12H8ClNO3/c13-8-3-1-7(2-4-8)10-6-5-9(12(16)17)11(15)14-10/h1-6H,(H,14,15)(H,16,17)
• InChIKey: CBGGWZGPODAQIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-chlorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 6-(4-Chloro-phenyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid; 6-(4-chlorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD06653399
• PubChem SID: 160994853
• PubChem CID: 4715294

CALCULATED PROPERTIES

• Acid pKa: 3.6740193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.31785157
• LogD (pH = 7.4): -1.8098375
• Log P: 1.5060542
• Molar Refractivity: 64.6075 cm^3
• Polarizability: 23.878586 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.593
• Hydrophobicity(logP): 2.397

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%