5-chloro-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyridine-3-carboxylic acid

• ChemBase ID: 42313
• Molecular Formular: C14H9ClF3NO3
• Molecular Mass: 331.6743696
• Monoisotopic Mass: 331.02230549
• SMILES: n1(c(=O)c(cc(c1)C(=O)O)Cl)Cc1cc(ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1cn(Cc2cccc(c2)C(F)(F)F)c(=O)c(c1)Cl
• InChI: InChI=1S/C14H9ClF3NO3/c15-11-5-9(13(21)22)7-19(12(11)20)6-8-2-1-3-10(4-8)14(16,17)18/h1-5,7H,6H2,(H,21,22)
• InChIKey: JISPEGBVULHADZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxylic acid
• Synonyms: 5-Chloro-6-oxo-1-[3-(trifluoromethyl)benzyl]-1,6-dihydro-3-pyridinecarboxylic acid

Database IDs

• MDL Number: MFCD00140108
• PubChem SID: 162047076
• PubChem CID: 2783072

CALCULATED PROPERTIES

• Acid pKa: 3.303462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.75913006
• LogD (pH = 7.4): -0.48666617
• Log P: 2.938699
• Molar Refractivity: 74.3188 cm^3
• Polarizability: 26.933008 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193 °C; 191-193°C

Safety Information

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

Product Information

• Purity: >95%