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

• ChemBase ID: 248143
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: [nH]1c(nccc1=O)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)c1nccc(=O)[nH]1
• InChI: InChI=1S/C10H8N2O2/c13-8-3-1-2-7(6-8)10-11-5-4-9(14)12-10/h1-6,13H,(H,11,12,14)
• InChIKey: AHJODUGRMODXIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12107712
• PubChem SID: 164304053
• PubChem CID: 43654653

CALCULATED PROPERTIES

• Acid pKa: 9.078791
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0413975
• LogD (pH = 7.4): 1.0325805
• Log P: 1.0415251
• Molar Refractivity: 52.0011 cm^3
• Polarizability: 19.259827 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.37

Product Information

• Purity: 95%