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

• ChemBase ID: 42027
• Molecular Formular: C13H8Cl3NO3
• Molecular Mass: 332.56652
• Monoisotopic Mass: 330.95697616
• SMILES: n1(c(=O)c(cc(c1)C(=O)O)Cl)Cc1c(Cl)cccc1Cl
• Canonical SMILES: OC(=O)c1cc(Cl)c(=O)n(c1)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H8Cl3NO3/c14-9-2-1-3-10(15)8(9)6-17-5-7(13(19)20)4-11(16)12(17)18/h1-5H,6H2,(H,19,20)
• InChIKey: LOEJZAMNHQPBSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00140094
• PubChem SID: 162046790
• PubChem CID: 2764228

CALCULATED PROPERTIES

• Acid pKa: 3.0572488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85881186
• LogD (pH = 7.4): -0.1984488
• Log P: 3.26894
• Molar Refractivity: 77.9547 cm^3
• Polarizability: 29.506123 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288 - 289 °C; 288-289°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%