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

• ChemBase ID: 814825
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: OC(=O)c1ccc(nc1C(F)(F)F)N
• Canonical SMILES: OC(=O)c1ccc(nc1C(F)(F)F)N
• InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)5-3(6(13)14)1-2-4(11)12-5/h1-2H,(H2,11,12)(H,13,14)
• InChIKey: RVOSMYTZVAAZBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-amino-2-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 6-amino-2-(trifluoromethyl)nicotinic acid

Database IDs

• CAS Number: 1060810-75-4

CALCULATED PROPERTIES

• Acid pKa: 3.709817
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3570043
• LogD (pH = 7.4): -1.8632649
• Log P: 1.4423866
• Molar Refractivity: 41.7729 cm^3
• Polarizability: 14.471876 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%