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

• ChemBase ID: 250483
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: n1(c(nc2c(c1=O)cccc2)O)c1ccccc1
• Canonical SMILES: Oc1nc2ccccc2c(=O)n1c1ccccc1
• InChI: InChI=1S/C14H10N2O2/c17-13-11-8-4-5-9-12(11)15-14(18)16(13)10-6-2-1-3-7-10/h1-9H,(H,15,18)
• InChIKey: BHQNJNLXFVJFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 603-23-6
• MDL Number: MFCD00023890
• PubChem SID: 164306393
• PubChem CID: 242637

CALCULATED PROPERTIES

• Acid pKa: 7.949853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1269338
• LogD (pH = 7.4): 3.0206428
• Log P: 3.128472
• Molar Refractivity: 69.2055 cm^3
• Polarizability: 25.18394 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 220°C
• Hydrophobicity(logP): 2.304

Product Information

• Purity: 95%