6-(4-methoxyphenyl)pyrimidin-4-ol

• ChemBase ID: 114313
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1c(ncnc1O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncnc(c1)O
• InChI: InChI=1S/C11H10N2O2/c1-15-9-4-2-8(3-5-9)10-6-11(14)13-7-12-10/h2-7H,1H3,(H,12,13,14)
• InChIKey: PDXQDTVTMJFNNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631567
• PubChem SID: 162099762
• PubChem CID: 33676370

CALCULATED PROPERTIES

• Acid pKa: 12.245962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.216028
• LogD (pH = 7.4): 2.2160258
• Log P: 2.216032
• Molar Refractivity: 56.2441 cm^3
• Polarizability: 22.611948 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.541

Product Information

• Purity: 95+%