2-amino-2-[6-(trifluoromethyl)pyridin-3-yl]acetic acid

• ChemBase ID: 814236
• Molecular Formular: C8H7F3N2O2
• Molecular Mass: 220.1485896
• Monoisotopic Mass: 220.04596213
• SMILES: C(C(=O)O)(c1cnc(cc1)C(F)(F)F)N
• Canonical SMILES: OC(=O)C(c1ccc(nc1)C(F)(F)F)N
• InChI: InChI=1S/C8H7F3N2O2/c9-8(10,11)5-2-1-4(3-13-5)6(12)7(14)15/h1-3,6H,12H2,(H,14,15)
• InChIKey: OTYFVHROHJRBME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-[6-(trifluoromethyl)pyridin-3-yl]acetic acid
• IUPAC Traditional name: amino[6-(trifluoromethyl)pyridin-3-yl]acetic acid
• Synonyms: 2-amino-2-(6-(trifluoromethyl)pyridin-3-yl)acetic acid

Database IDs

• CAS Number: 1246548-47-9

CALCULATED PROPERTIES

• Acid pKa: 1.2323738
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4276459
• LogD (pH = 7.4): -1.4588999
• Log P: -1.4274043
• Molar Refractivity: 43.8061 cm^3
• Polarizability: 16.574999 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%