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

• ChemBase ID: 803016
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: n1c(c(ccc1C(F)(F)F)C(=O)O)N
• Canonical SMILES: OC(=O)c1ccc(nc1N)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)4-2-1-3(6(13)14)5(11)12-4/h1-2H,(H2,11,12)(H,13,14)
• InChIKey: KGAHVTPLUOJADL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 890302-02-0

CALCULATED PROPERTIES

• Acid pKa: 4.310619
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.873296
• LogD (pH = 7.4): -0.8661456
• Log P: 2.0923867
• Molar Refractivity: 41.7729 cm^3
• Polarizability: 14.472282 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%