6-(difluoromethyl)pyrimidin-4-ol

• ChemBase ID: 804299
• Molecular Formular: C5H4F2N2O
• Molecular Mass: 146.0948664
• Monoisotopic Mass: 146.0291692
• SMILES: c1c(ncnc1C(F)F)O
• Canonical SMILES: FC(c1ncnc(c1)O)F
• InChI: InChI=1S/C5H4F2N2O/c6-5(7)3-1-4(10)9-2-8-3/h1-2,5H,(H,8,9,10)
• InChIKey: CRXWFHCGXRAVCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(difluoromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-(difluoromethyl)pyrimidin-4-ol
• Synonyms: 4-HYDROXY-6-DIFLUOROMETHYLPYRIMIDINE

Database IDs

• CAS Number: 126538-89-4

CALCULATED PROPERTIES

• Acid pKa: 11.488085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.88667125
• LogD (pH = 7.4): 0.88663685
• Log P: 0.8866718
• Molar Refractivity: 29.747 cm^3
• Polarizability: 10.740447 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%