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

• ChemBase ID: 804300
• Molecular Formular: C5H3ClF2N2O
• Molecular Mass: 180.5399264
• Monoisotopic Mass: 179.99019685
• SMILES: c1(c(ncnc1C(F)F)O)Cl
• Canonical SMILES: FC(c1ncnc(c1Cl)O)F
• InChI: InChI=1S/C5H3ClF2N2O/c6-2-3(4(7)8)9-1-10-5(2)11/h1,4H,(H,9,10,11)
• InChIKey: YPRONYBISZNRCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(difluoromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-chloro-6-(difluoromethyl)pyrimidin-4-ol
• Synonyms: 5-CHLORO-4-HYDROXY-6-DIFLUOROMETHYLPYRIMIDINE

Database IDs

• CAS Number: 425394-28-1

CALCULATED PROPERTIES

• Acid pKa: 10.243259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4907087
• LogD (pH = 7.4): 1.4901036
• Log P: 1.4907165
• Molar Refractivity: 34.5518 cm^3
• Polarizability: 12.806248 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%