3-amino-6-(trifluoromethyl)pyridine-2-carboxylic acid

• ChemBase ID: 802773
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: n1c(c(ccc1C(F)(F)F)N)C(=O)O
• Canonical SMILES: OC(=O)c1nc(ccc1N)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)4-2-1-3(11)5(12-4)6(13)14/h1-2H,11H2,(H,13,14)
• InChIKey: JCWQZRKHKSPYSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-(trifluoromethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-amino-6-(trifluoromethyl)pyridine-2-carboxylic acid
• Synonyms: 3-AMINO-6-(TRIFLUOROMETHYL)PYRIDINE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.3017654
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.65804315
• LogD (pH = 7.4): -1.080012
• Log P: 1.8837795
• Molar Refractivity: 41.0874 cm^3
• Polarizability: 14.477592 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%