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

• ChemBase ID: 28108
• Molecular Formular: C7H4F3NO3
• Molecular Mass: 207.1067696
• Monoisotopic Mass: 207.01432765
• SMILES: c1(c(C(F)(F)F)nccc1O)C(=O)O
• Canonical SMILES: OC(=O)c1c(O)ccnc1C(F)(F)F
• InChI: InChI=1S/C7H4F3NO3/c8-7(9,10)5-4(6(13)14)3(12)1-2-11-5/h1-2H,(H,11,12)(H,13,14)
• InChIKey: DJPMDWGFJXYJCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-2-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 4-Hydroxy-2-(trifluoromethyl)nicotinic acid

Database IDs

• MDL Number: MFCD09971990
• PubChem SID: 160991415
• PubChem CID: 19854224

CALCULATED PROPERTIES

• Acid pKa: 3.3402543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.12162845
• LogD (pH = 7.4): -1.3940458
• Log P: 2.0232897
• Molar Refractivity: 38.7399 cm^3
• Polarizability: 14.035863 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false