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

• ChemBase ID: 41805
• Molecular Formular: C14H10F3NO3
• Molecular Mass: 297.2293096
• Monoisotopic Mass: 297.06127785
• SMILES: c1(cn(c(=O)cc1)Cc1cc(ccc1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(=O)n(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H10F3NO3/c15-14(16,17)11-3-1-2-9(6-11)7-18-8-10(13(20)21)4-5-12(18)19/h1-6,8H,7H2,(H,20,21)
• InChIKey: NYZVOKKBFUJNPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxylic acid
• Synonyms: 6-Oxo-1-[3-(trifluoromethyl)benzyl]-1,6-dihydro-3-pyridinecarboxylic acid; 1-[3-(Trifluoromethyl)benzyl]pyridin-2-one-5-carboxylic acid 97%; 6-Oxo-1-[3-(trifluoromethyl)benzyl]-1,6-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD00139896
• PubChem SID: 162046568
• PubChem CID: 2775909

CALCULATED PROPERTIES

• Acid pKa: 3.5340996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31904495
• LogD (pH = 7.4): -1.0870053
• Log P: 2.2779133
• Molar Refractivity: 69.5275 cm^3
• Polarizability: 24.972097 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 °C; 204°C
• Partition Coefficient: 2.873

Safety Information

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

Product Information

• Purity: >95%; 95+%