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

• ChemBase ID: 41804
• Molecular Formular: C15H9F6NO3
• Molecular Mass: 365.2272792
• Monoisotopic Mass: 365.04866247
• SMILES: c1(c(=O)n(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccn(c1=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H9F6NO3/c16-14(17,18)9-4-8(5-10(6-9)15(19,20)21)7-22-3-1-2-11(12(22)23)13(24)25/h1-6H,7H2,(H,24,25)
• InChIKey: SZBRHTVONWSBKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3,5-bis(trifluoromethyl)phenyl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-{[3,5-bis(trifluoromethyl)phenyl]methyl}-2-oxopyridine-3-carboxylic acid
• Synonyms: 1-[3,5-Bis(trifluoromethyl)benzyl]-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid; 1-[3,5-Bis(trifluoromethyl)benzyl]pyrid-2-one-3-carboxylic acid 97%

Database IDs

• MDL Number: MFCD00243697
• PubChem SID: 162046567
• PubChem CID: 2773204

CALCULATED PROPERTIES

• Acid pKa: 3.330866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1544266
• LogD (pH = 7.4): -0.11142704
• Log P: 3.3079512
• Molar Refractivity: 75.5763 cm^3
• Polarizability: 26.518717 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 169 °C; 168-169°C

Safety Information

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

Product Information

• Purity: >95%