2-hydroxy-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase ID: 10075
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: c1c(nc(c(c1)C(=O)N)O)C(F)(F)F
• Canonical SMILES: NC(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)4-2-1-3(5(11)13)6(14)12-4/h1-2H,(H2,11,13)(H,12,14)
• InChIKey: BZMWJLRKOIRLSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-hydroxy-6-(trifluoromethyl)pyridine-3-carboxamide
• Synonyms: 2-Hydroxy-6-(trifluoromethyl)nicotinamide

Database IDs

• CAS Number: 116548-03-9
• MDL Number: MFCD00243729
• PubChem SID: 160973382
• PubChem CID: 2775114

CALCULATED PROPERTIES

• Acid pKa: 9.682143
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8107766
• LogD (pH = 7.4): 1.8085822
• Log P: 1.8108047
• Molar Refractivity: 40.8756 cm^3
• Polarizability: 14.453084 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-223°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false