4-hydroxy-6-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase ID: 814828
• Molecular Formular: C7H4F3NO3
• Molecular Mass: 207.1067696
• Monoisotopic Mass: 207.01432765
• SMILES: OC(=O)c1c(cc(nc1)C(F)(F)F)O
• Canonical SMILES: OC(=O)c1cnc(cc1O)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO3/c8-7(9,10)5-1-4(12)3(2-11-5)6(13)14/h1-2H,(H,11,12)(H,13,14)
• InChIKey: QCVVDMURRBDYJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-6-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 4-hydroxy-6-(trifluoromethyl)nicotinic acid

Database IDs

• CAS Number: 1060810-79-8

CALCULATED PROPERTIES

• Acid pKa: 3.4588215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.008167335
• LogD (pH = 7.4): -1.3640486
• Log P: 2.0232897
• Molar Refractivity: 38.7399 cm^3
• Polarizability: 14.034768 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%