4-phenyl-1,2-dihydroquinazolin-2-one

• ChemBase ID: 113160
• Molecular Formular: C14H10N2O
• Molecular Mass: 222.242
• Monoisotopic Mass: 222.07931295
• SMILES: n1c(c2c([nH]c1=O)cccc2)c1ccccc1
• Canonical SMILES: O=c1[nH]c2ccccc2c(n1)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-1,2-dihydroquinazolin-2-one
• IUPAC Traditional name: 2(1H)-quinazolinone, 4-phenyl-
• Synonyms: 4-Phenylquinazolin-2(1H)-one

Database IDs

• MDL Number: MFCD00221481
• PubChem SID: 162097834
• PubChem CID: 63430

CALCULATED PROPERTIES

• Acid pKa: 10.18012
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.91621
• LogD (pH = 7.4): 2.9155345
• Log P: 2.9162185
• Molar Refractivity: 67.1303 cm^3
• Polarizability: 24.776796 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.728

Product Information

• Purity: 95+%