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

• ChemBase ID: 42024
• Molecular Formular: C13H8Cl3NO3
• Molecular Mass: 332.56652
• Monoisotopic Mass: 330.95697616
• SMILES: c1(c(=O)n(cc(c1)Cl)Cc1cc(c(cc1)Cl)Cl)C(=O)O
• Canonical SMILES: Clc1cn(Cc2ccc(c(c2)Cl)Cl)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C13H8Cl3NO3/c14-8-4-9(13(19)20)12(18)17(6-8)5-7-1-2-10(15)11(16)3-7/h1-4,6H,5H2,(H,19,20)
• InChIKey: DMJSKFSNMJSLJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00140273
• PubChem SID: 162046787
• PubChem CID: 2764226

CALCULATED PROPERTIES

• Acid pKa: 3.4969413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2743248
• LogD (pH = 7.4): -0.10735669
• Log P: 3.26894
• Molar Refractivity: 77.9547 cm^3
• Polarizability: 29.517735 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 209 °C; 208-209°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%