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

• ChemBase ID: 796379
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: c1(c(cc2[nH]cnc(=O)c2c1)OC)O
• Canonical SMILES: COc1cc2[nH]cnc(=O)c2cc1O
• InChI: InChI=1S/C9H8N2O3/c1-14-8-3-6-5(2-7(8)12)9(13)11-4-10-6/h2-4,12H,1H3,(H,10,11,13)
• InChIKey: OKZIRNNFVQCDSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-7-methoxy-1,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-hydroxy-7-methoxy-1H-quinazolin-4-one
• Synonyms: 6-Hydroxy-7-Methoxyquinazolin-4(1H)-one

Database IDs

• CAS Number: 179688-52-9

CALCULATED PROPERTIES

• Acid pKa: 8.261387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.780394
• LogD (pH = 7.4): 0.7271652
• Log P: 0.781116
• Molar Refractivity: 50.9101 cm^3
• Polarizability: 18.37638 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%