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

• ChemBase ID: 804298
• Molecular Formular: C5H2ClF3N2O
• Molecular Mass: 198.5303896
• Monoisotopic Mass: 197.98077503
• SMILES: c1(c(ncnc1C(F)(F)F)O)Cl
• Canonical SMILES: Oc1ncnc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C5H2ClF3N2O/c6-2-3(5(7,8)9)10-1-11-4(2)12/h1H,(H,10,11,12)
• InChIKey: RYYUZNDUQQINCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(trifluoromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-chloro-6-(trifluoromethyl)pyrimidin-4-ol
• Synonyms: 5-CHLORO-4-HYDROXY-6-TRIFLUOROMETHYL-PYRIMIDINE

Database IDs

• CAS Number: 126538-83-8

CALCULATED PROPERTIES

• Acid pKa: 10.125617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.208361
• LogD (pH = 7.4): 2.207568
• Log P: 2.2083712
• Molar Refractivity: 35.4232 cm^3
• Polarizability: 12.81006 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%