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

• ChemBase ID: 801963
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: OC(=O)c1c(cc(nc1)C(F)(F)F)N
• Canonical SMILES: OC(=O)c1cnc(cc1N)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)5-1-4(11)3(2-12-5)6(13)14/h1-2H,(H2,11,12)(H,13,14)
• InChIKey: OXIDMTHROAKPSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 4-amino-6-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 4-AMINO-6-(TRIFLUOROMETHYL)NICOTINIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.7054653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28505614
• LogD (pH = 7.4): -1.2766588
• Log P: 0.59814423
• Molar Refractivity: 41.4594 cm^3
• Polarizability: 14.468887 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%