5-methyl-6-(trifluoromethyl)pyrimidin-4-ol

• ChemBase ID: 804308
• Molecular Formular: C6H5F3N2O
• Molecular Mass: 178.1119096
• Monoisotopic Mass: 178.03539745
• SMILES: c1(c(ncnc1C(F)(F)F)O)C
• Canonical SMILES: Oc1ncnc(c1C)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2O/c1-3-4(6(7,8)9)10-2-11-5(3)12/h2H,1H3,(H,10,11,12)
• InChIKey: SILVMDCMZCUWFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-6-(trifluoromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-methyl-6-(trifluoromethyl)pyrimidin-4-ol
• Synonyms: 4-HYDROXY-5-METHYL-6-TRIFLUOROMETHYLPYRIMIDINE

Database IDs

• CAS Number: 133307-16-1

CALCULATED PROPERTIES

• Acid pKa: 11.943425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1177478
• LogD (pH = 7.4): 2.1177356
• Log P: 2.1177478
• Molar Refractivity: 35.6596 cm^3
• Polarizability: 12.4182005 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%