3-amino-5-(trifluoromethyl)pyridin-2-ol

• ChemBase ID: 807552
• Molecular Formular: C6H5F3N2O
• Molecular Mass: 178.1119096
• Monoisotopic Mass: 178.03539745
• SMILES: n1c(c(cc(c1)C(F)(F)F)N)O
• Canonical SMILES: Oc1ncc(cc1N)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2O/c7-6(8,9)3-1-4(10)5(12)11-2-3/h1-2H,10H2,(H,11,12)
• InChIKey: UKJVAYOQXPDMHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(trifluoromethyl)pyridin-2-ol
• IUPAC Traditional name: 3-amino-5-(trifluoromethyl)pyridin-2-ol
• Synonyms: 5-(TRIFLUOROMETHYL)-3-AMINO-2-HYDROXYPYRIDINE

Database IDs

• CAS Number: 90778-25-9

CALCULATED PROPERTIES

• Acid pKa: 12.060628
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.095332
• LogD (pH = 7.4): 1.095378
• Log P: 1.0953882
• Molar Refractivity: 36.8696 cm^3
• Polarizability: 12.634593 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%