3-benzyl-6-hydroxy-7-methoxy-3,4-dihydroquinazolin-4-one

• ChemBase ID: 289993
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: O=c1n(Cc2ccccc2)cnc2c1cc(O)c(OC)c2
• Canonical SMILES: COc1cc2ncn(c(=O)c2cc1O)Cc1ccccc1
• InChI: InChI=1S/C16H14N2O3/c1-21-15-8-13-12(7-14(15)19)16(20)18(10-17-13)9-11-5-3-2-4-6-11/h2-8,10,19H,9H2,1H3
• InChIKey: UFEFZQDBNHEFBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-6-hydroxy-7-methoxy-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-benzyl-6-hydroxy-7-methoxyquinazolin-4-one
• Synonyms: 3-Benzyl-6-hydroxy-7-methoxyquinazolin-4(3H)-one

Database IDs

• CAS Number: 808793-56-8
• PubChem SID: 180675524
• PubChem CID: 16734939

CALCULATED PROPERTIES

• Acid pKa: 9.138128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2109365
• LogD (pH = 7.4): 2.2038429
• Log P: 2.2116544
• Molar Refractivity: 80.8528 cm^3
• Polarizability: 29.542353 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%