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

• ChemBase ID: 42315
• Molecular Formular: C13H9Cl2NO3
• Molecular Mass: 298.12146
• Monoisotopic Mass: 296.99594851
• SMILES: c1(c(=O)n(cc(c1)Cl)Cc1ccc(Cl)cc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)Cn1cc(Cl)cc(c1=O)C(=O)O
• InChI: InChI=1S/C13H9Cl2NO3/c14-9-3-1-8(2-4-9)6-16-7-10(15)5-11(12(16)17)13(18)19/h1-5,7H,6H2,(H,18,19)
• InChIKey: FKEMRYXMRMEKCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-[(4-chlorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
• Synonyms: 5-Chloro-1-(4-chlorobenzyl)-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid

Database IDs

• MDL Number: MFCD00140291
• PubChem SID: 162047078
• PubChem CID: 2764353

CALCULATED PROPERTIES

• Acid pKa: 3.7340193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89895666
• LogD (pH = 7.4): -0.62655073
• Log P: 2.6648953
• Molar Refractivity: 73.1499 cm^3
• Polarizability: 27.53828 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 232 °C; 228-232°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%