1-[(3,4-dichlorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase ID: 41600
• Molecular Formular: C13H9Cl2NO3
• Molecular Mass: 298.12146
• Monoisotopic Mass: 296.99594851
• SMILES: c1(cn(c(=O)cc1)Cc1cc(c(cc1)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(=O)n(c1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H9Cl2NO3/c14-10-3-1-8(5-11(10)15)6-16-7-9(13(18)19)2-4-12(16)17/h1-5,7H,6H2,(H,18,19)
• InChIKey: WBTSLUVENPCPEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dichlorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(3,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
• Synonyms: 1-(3,4-Dichlorobenzyl)-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid

Database IDs

• MDL Number: MFCD00139865
• PubChem SID: 162046363
• PubChem CID: 2764022

CALCULATED PROPERTIES

• Acid pKa: 3.1733022
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30582267
• LogD (pH = 7.4): -0.8418674
• Log P: 2.6081543
• Molar Refractivity: 73.1634 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: 253 - 256 °C; 253-256.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%