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

• ChemBase ID: 70900
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: n1c[nH]c(=O)c2cc(c(cc12)OC)O
• Canonical SMILES: COc1cc2nc[nH]c(=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-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-hydroxy-7-methoxy-3H-quinazolin-4-one
• Synonyms: 6-Hydroxy-7-methoxy-3,4-dihydroquinazolin-4-one

Database IDs

• CAS Number: 179688-52-9
• MDL Number: MFCD07787563
• PubChem SID: 162036608
• PubChem CID: 16226129

CALCULATED PROPERTIES

• Acid pKa: 9.1146555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26186782
• LogD (pH = 7.4): 0.25536188
• Log P: 0.26350522
• Molar Refractivity: 51.3435 cm^3
• Polarizability: 18.179165 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%