3-(6-methoxypyrimidin-4-yl)phenol

• ChemBase ID: 538868
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1c(ncnc1OC)c1cc(O)ccc1
• Canonical SMILES: COc1ncnc(c1)c1cccc(c1)O
• InChI: InChI=1S/C11H10N2O2/c1-15-11-6-10(12-7-13-11)8-3-2-4-9(14)5-8/h2-7,14H,1H3
• InChIKey: CHHXERNHSQRQCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxypyrimidin-4-yl)phenol
• IUPAC Traditional name: 3-(6-methoxypyrimidin-4-yl)phenol
• Synonyms: 3-(6-methoxypyrimidin-4-yl)phenol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.603525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2156088
• LogD (pH = 7.4): 2.2133343
• Log P: 2.216032
• Molar Refractivity: 56.2441 cm^3
• Polarizability: 22.61557 Å^3
• Polar Surface Area: 55.24 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -1.38
• Polar Surface Area: 55.24 Å^2