6-(4-fluorophenyl)pyrimidin-4-ol

• ChemBase ID: 114312
• Molecular Formular: C10H7FN2O
• Molecular Mass: 190.1737832
• Monoisotopic Mass: 190.05424107
• SMILES: c1c(ncnc1O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1ncnc(c1)O
• InChI: InChI=1S/C10H7FN2O/c11-8-3-1-7(2-4-8)9-5-10(14)13-6-12-9/h1-6H,(H,12,13,14)
• InChIKey: UWDUMRWLLYZYBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-fluorophenyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-(4-fluorophenyl)pyrimidin-4-ol
• Synonyms: 6-(4-fluorophenyl)pyrimidin-4-ol

Database IDs

• MDL Number: MFCD16652722
• PubChem SID: 162099483
• PubChem CID: 605444

CALCULATED PROPERTIES

• Acid pKa: 12.242281
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5164015
• LogD (pH = 7.4): 2.5163991
• Log P: 2.5164053
• Molar Refractivity: 49.9973 cm^3
• Polarizability: 19.742634 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.738

Product Information

• Purity: 95+%