2-phenyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 266832
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: [nH]1c(nccc1=O)c1ccccc1
• Canonical SMILES: O=c1ccnc([nH]1)c1ccccc1
• InChI: InChI=1S/C10H8N2O/c13-9-6-7-11-10(12-9)8-4-2-1-3-5-8/h1-7H,(H,11,12,13)
• InChIKey: JJXBLRJIMBFLMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-phenyl-3H-pyrimidin-4-one
• Synonyms: 2-phenyl-3,4-dihydropyrimidin-4-one

Database IDs

• MDL Number: MFCD00234618
• PubChem SID: 164322742
• PubChem CID: 259156

CALCULATED PROPERTIES

• Acid pKa: 11.39096
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3450505
• LogD (pH = 7.4): 1.3450507
• Log P: 1.3450905
• Molar Refractivity: 50.0202 cm^3
• Polarizability: 18.643381 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 0.809

Product Information

• Purity: 95%