2-hydroxy-5-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase ID: 803041
• Molecular Formular: C7H4F3NO3
• Molecular Mass: 207.1067696
• Monoisotopic Mass: 207.01432765
• SMILES: n1c(c(cc(c1)C(F)(F)F)C(=O)O)O
• Canonical SMILES: OC(=O)c1cc(cnc1O)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO3/c8-7(9,10)3-1-4(6(13)14)5(12)11-2-3/h1-2H,(H,11,12)(H,13,14)
• InChIKey: ZIXFNGYSRCKSBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-5-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 2-HYDROXY-5-(TRIFLUOROMETHYL)-3-PYRIDINECARBOXYLIC ACID

Database IDs

• CAS Number: 787640-16-8

CALCULATED PROPERTIES

• Acid pKa: 3.4420893
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18419117
• LogD (pH = 7.4): -1.160117
• Log P: 2.2318969
• Molar Refractivity: 39.4254 cm^3
• Polarizability: 14.036941 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%