5-chloro-2-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 42544
• Molecular Formular: C14H9ClF3NO3
• Molecular Mass: 331.6743696
• Monoisotopic Mass: 331.02230549
• SMILES: c1(c(=O)n(cc(c1)Cl)Cc1ccc(cc1)C(F)(F)F)C(=O)O
• Canonical SMILES: Clc1cn(Cc2ccc(cc2)C(F)(F)F)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C14H9ClF3NO3/c15-10-5-11(13(21)22)12(20)19(7-10)6-8-1-3-9(4-2-8)14(16,17)18/h1-5,7H,6H2,(H,21,22)
• InChIKey: JEXMKCVWLJCMRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxylic acid
• Synonyms: 5-Chloro-2-oxo-1-[4-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarboxylic acid; 5-Chloro-1-[4-(trifluoromethyl)benzyl]pyridin-2-one-3-carboxylic acid 97%

Database IDs

• MDL Number: MFCD00243767
• PubChem SID: 162047307
• PubChem CID: 2773817

CALCULATED PROPERTIES

• Acid pKa: 3.7330484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1718224
• LogD (pH = 7.4): -0.3531562
• Log P: 2.938699
• Molar Refractivity: 74.3188 cm^3
• Polarizability: 26.9265 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199 °C; 197-199°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%