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

• ChemBase ID: 41591
• Molecular Formular: C13H9Cl2NO3
• Molecular Mass: 298.12146
• Monoisotopic Mass: 296.99594851
• SMILES: c1(c(=O)n(Cc2cc(c(cc2)Cl)Cl)ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccn(c1=O)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H9Cl2NO3/c14-10-4-3-8(6-11(10)15)7-16-5-1-2-9(12(16)17)13(18)19/h1-6H,7H2,(H,18,19)
• InChIKey: JVAIYFASDWZOSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dichlorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(3,4-dichlorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
• Synonyms: 1-(3,4-Dichloro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid; 1-(3,4-Dichlorobenzyl)-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid

Database IDs

• CAS Number: 64488-03-5
• MDL Number: MFCD00139964
• PubChem SID: 162046354
• PubChem CID: 2764018

CALCULATED PROPERTIES

• Acid pKa: 3.5914452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8567344
• LogD (pH = 7.4): -0.5856622
• Log P: 2.7603436
• Molar Refractivity: 73.2385 cm^3
• Polarizability: 27.601097 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224 °C; 222-224°C
• Partition Coefficient: 3.119

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%