4-phenyl-2,3-dihydroquinazolin-2-one

• ChemBase ID: 273633
• Molecular Formular: C14H10N2O
• Molecular Mass: 222.242
• Monoisotopic Mass: 222.07931295
• SMILES: c12c([nH]c(=O)nc1cccc2)c1ccccc1
• Canonical SMILES: O=c1nc2ccccc2c([nH]1)c1ccccc1
• InChI: InChI=1S/C14H10N2O/c17-14-15-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10/h1-9H,(H,15,16,17)
• InChIKey: FHUBTSLLILWICW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-2,3-dihydroquinazolin-2-one
• IUPAC Traditional name: 4-phenyl-3H-quinazolin-2-one
• Synonyms: 4-phenyl-2,3-dihydroquinazolin-2-one

Database IDs

• MDL Number: MFCD00221481
• PubChem SID: 164329543
• PubChem CID: 63430

CALCULATED PROPERTIES

• Acid pKa: 9.464209
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6203619
• LogD (pH = 7.4): 1.6171011
• Log P: 1.6204041
• Molar Refractivity: 69.2311 cm^3
• Polarizability: 24.88923 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 1.863

Product Information

• Purity: 95%