5-chloro-1-[(2,6-dichlorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 42026
• Molecular Formular: C13H8Cl3NO3
• Molecular Mass: 332.56652
• Monoisotopic Mass: 330.95697616
• SMILES: c1(c(=O)n(Cc2c(Cl)cccc2Cl)cc(c1)Cl)C(=O)O
• Canonical SMILES: Clc1cn(Cc2c(Cl)cccc2Cl)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C13H8Cl3NO3/c14-7-4-8(13(19)20)12(18)17(5-7)6-9-10(15)2-1-3-11(9)16/h1-5H,6H2,(H,19,20)
• InChIKey: VGKXLEJSDBNNBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-[(2,6-dichlorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-1-[(2,6-dichlorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
• Synonyms: 5-Chloro-1-(2,6-dichlorobenzyl)-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid

Database IDs

• MDL Number: MFCD00140281
• PubChem SID: 162046789
• PubChem CID: 2764227

CALCULATED PROPERTIES

• Acid pKa: 3.4991958
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2764921
• LogD (pH = 7.4): -0.106685475
• Log P: 3.26894
• Molar Refractivity: 77.9547 cm^3
• Polarizability: 29.499311 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200 °C; 198-200°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%