7-hydroxy-6-methoxy-1,4-dihydroquinazolin-4-one

• ChemBase ID: 288341
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: O=c1nc[nH]c2c1cc(OC)c(O)c2
• Canonical SMILES: COc1cc2c(=O)nc[nH]c2cc1O
• InChI: InChI=1S/C9H8N2O3/c1-14-8-2-5-6(3-7(8)12)10-4-11-9(5)13/h2-4,12H,1H3,(H,10,11,13)
• InChIKey: ZHLRYPLSYOYNQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-6-methoxy-1,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-hydroxy-6-methoxy-1H-quinazolin-4-one
• Synonyms: 6-Methoxy-7-hydroxyquinazolin-4-one

Database IDs

• CAS Number: 162012-72-8
• PubChem SID: 180673872
• PubChem CID: 19001480

CALCULATED PROPERTIES

• Acid pKa: 7.8967414
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7794138
• LogD (pH = 7.4): 0.663108
• Log P: 0.781116
• Molar Refractivity: 50.9101 cm^3
• Polarizability: 18.376379 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%