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

• ChemBase ID: 78846
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: n1(c(nc2c(cccc2)c1=O)c1ccccc1)O
• Canonical SMILES: O=c1n(O)c(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C14H10N2O2/c17-14-11-8-4-5-9-12(11)15-13(16(14)18)10-6-2-1-3-7-10/h1-9,18H
• InChIKey: MIMZZMIFKADVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-phenyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-hydroxy-2-phenylquinazolin-4-one
• Synonyms: 3-hydroxy-2-phenyl-3,4-dihydroquinazolin-4-one

Database IDs

• CAS Number: 5319-72-2
• MDL Number: MFCD00052256
• PubChem SID: 162043609
• PubChem CID: 351739

CALCULATED PROPERTIES

• Acid pKa: 5.993482
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5041354
• LogD (pH = 7.4): 1.2454681
• Log P: 2.6244333
• Molar Refractivity: 69.825 cm^3
• Polarizability: 25.173513 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds