2-(3-hydroxyphenyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 277160
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C11H10N2O2/c1-7-5-10(15)13-11(12-7)8-3-2-4-9(14)6-8/h2-6,14H,1H3,(H,12,13,15)
• InChIKey: GZDBLLJVWBIENW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxyphenyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(3-hydroxyphenyl)-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-(3-hydroxyphenyl)-6-methyl-3,4-dihydropyrimidin-4-one

Database IDs

• MDL Number: MFCD12137557
• PubChem SID: 164333070
• PubChem CID: 43557138

CALCULATED PROPERTIES

• Acid pKa: 9.077655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2434757
• LogD (pH = 7.4): 1.2346302
• Log P: 1.2435979
• Molar Refractivity: 57.8202 cm^3
• Polarizability: 21.096601 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 0.869

Product Information

• Purity: 95%