1-[(4-chlorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 117225
• Molecular Formular: C13H10ClNO3
• Molecular Mass: 263.6764
• Monoisotopic Mass: 263.03492087
• SMILES: c1(c(=O)n(ccc1)Cc1ccc(Cl)cc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)Cn1cccc(c1=O)C(=O)O
• InChI: InChI=1S/C13H10ClNO3/c14-10-5-3-9(4-6-10)8-15-7-1-2-11(12(15)16)13(17)18/h1-7H,8H2,(H,17,18)
• InChIKey: LDRFFJDBXVSKKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
• Synonyms: 1-(4-Chlorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03644482
• PubChem SID: 162102082
• PubChem CID: 5065592

CALCULATED PROPERTIES

• Acid pKa: 3.8264813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47967565
• LogD (pH = 7.4): -1.093722
• Log P: 2.1562989
• Molar Refractivity: 68.4337 cm^3
• Polarizability: 25.638584 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.492

Product Information

• Purity: 95+%