6-(4-methoxyphenyl)pyrimidine-2,4-diol

• ChemBase ID: 60933
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1c(nc(cc1O)c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)c1cc(O)nc(n1)O
• InChI: InChI=1S/C11H10N2O3/c1-16-8-4-2-7(3-5-8)9-6-10(14)13-11(15)12-9/h2-6H,1H3,(H2,12,13,14,15)
• InChIKey: XAIOLTHASPQESG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxyphenyl)pyrimidine-2,4-diol
• IUPAC Traditional name: 6-(4-methoxyphenyl)pyrimidine-2,4-diol
• Synonyms: 6-(4-Methoxyphenyl)pyrimidine-2,4-diol

Database IDs

• MDL Number: MFCD08731554
• PubChem SID: 162026674
• PubChem CID: 658918

CALCULATED PROPERTIES

• Acid pKa: 12.57337
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5912528
• LogD (pH = 7.4): 2.59125
• Log P: 2.5912528
• Molar Refractivity: 58.171 cm^3
• Polarizability: 23.22087 Å^3
• Polar Surface Area: 75.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false