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

• ChemBase ID: 41606
• Molecular Formular: C14H9BrF3NO3
• Molecular Mass: 376.1253696
• Monoisotopic Mass: 374.97178981
• SMILES: c1(c(=O)n(cc(c1)Br)Cc1cc(ccc1)C(F)(F)F)C(=O)O
• Canonical SMILES: Brc1cn(Cc2cccc(c2)C(F)(F)F)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C14H9BrF3NO3/c15-10-5-11(13(21)22)12(20)19(7-10)6-8-2-1-3-9(4-8)14(16,17)18/h1-5,7H,6H2,(H,21,22)
• InChIKey: MWXQWMZIZAEDKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01935940
• PubChem SID: 162046369
• PubChem CID: 1478651

CALCULATED PROPERTIES

• Molar Refractivity: 77.1368 cm^3
• Polarizability: 27.996365 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.4170477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0321437
• LogD (pH = 7.4): -0.2951362
• Log P: 3.1034071

PROPERTIES

Physical Property

• Melting Point: 187 - 188 °C; 187-188°C

Safety Information

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

Product Information

• Purity: >95%