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

• ChemBase ID: 41803
• Molecular Formular: C14H10F3NO3
• Molecular Mass: 297.2293096
• Monoisotopic Mass: 297.06127785
• SMILES: c1(c(=O)n(ccc1)Cc1ccc(cc1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cccn(c1=O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H10F3NO3/c15-14(16,17)10-5-3-9(4-6-10)8-18-7-1-2-11(12(18)19)13(20)21/h1-7H,8H2,(H,20,21)
• InChIKey: QEVYEOVHIKEWCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66158-46-1
• MDL Number: MFCD00243696
• PubChem SID: 162046566
• PubChem CID: 2775908

CALCULATED PROPERTIES

• Acid pKa: 3.8031354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7309353
• LogD (pH = 7.4): -0.83083725
• Log P: 2.4301026
• Molar Refractivity: 69.6026 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: 192 - 193 °C; 192-193°C
• Partition Coefficient: 2.835

Safety Information

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

Product Information

• Purity: >95%; 95+%