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

• ChemBase ID: 814823
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: OC(=O)c1cc(cc(n1)C(F)(F)F)N
• Canonical SMILES: Nc1cc(nc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)5-2-3(11)1-4(12-5)6(13)14/h1-2H,(H2,11,12)(H,13,14)
• InChIKey: KUJMRAJCKDRZCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-(trifluoromethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-amino-6-(trifluoromethyl)pyridine-2-carboxylic acid
• Synonyms: 4-amino-6-(trifluoromethyl)picolinic acid

Database IDs

• CAS Number: 1060810-73-2

CALCULATED PROPERTIES

• Acid pKa: 1.6340584
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3073567
• LogD (pH = 7.4): -1.6650347
• Log P: -0.12233759
• Molar Refractivity: 41.0874 cm^3
• Polarizability: 14.473054 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%