[6-(trifluoromethyl)pyrazin-2-yl]methanol

• ChemBase ID: 813793
• Molecular Formular: C6H5F3N2O
• Molecular Mass: 178.1119096
• Monoisotopic Mass: 178.03539745
• SMILES: C(O)c1cncc(n1)C(F)(F)F
• Canonical SMILES: OCc1cncc(n1)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2O/c7-6(8,9)5-2-10-1-4(3-12)11-5/h1-2,12H,3H2
• InChIKey: GRRJLLXPINEHRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(trifluoromethyl)pyrazin-2-yl]methanol
• IUPAC Traditional name: [6-(trifluoromethyl)pyrazin-2-yl]methanol
• Synonyms: (6-(trifluoromethyl)pyrazin-2-yl)methanol

Database IDs

• CAS Number: 1060812-78-3

CALCULATED PROPERTIES

• Acid pKa: 13.867415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11572172
• LogD (pH = 7.4): 0.11572174
• Log P: 0.11572189
• Molar Refractivity: 33.6396 cm^3
• Polarizability: 12.483847 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%