5-amino-2-(trifluoromethyl)pyridin-4-ol

• ChemBase ID: 814037
• Molecular Formular: C6H5F3N2O
• Molecular Mass: 178.1119096
• Monoisotopic Mass: 178.03539745
• SMILES: n1c(cc(c(c1)N)O)C(F)(F)F
• Canonical SMILES: Nc1cnc(cc1O)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2O/c7-6(8,9)5-1-4(12)3(10)2-11-5/h1-2H,10H2,(H,11,12)
• InChIKey: HGRBXDHMWGUDPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(trifluoromethyl)pyridin-4-ol
• IUPAC Traditional name: 5-amino-2-(trifluoromethyl)pyridin-4-ol
• Synonyms: 5-amino-2-(trifluoromethyl)pyridin-4-ol

Database IDs

• CAS Number: 1196153-82-8

CALCULATED PROPERTIES

• Acid pKa: 10.354157
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.88676727
• LogD (pH = 7.4): 0.8863064
• Log P: 0.8867809
• Molar Refractivity: 36.1841 cm^3
• Polarizability: 12.632564 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%