6,7-dimethoxy-1,4-dihydroquinazolin-4-one

• ChemBase ID: 82884
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: n1c[nH]c2cc(c(cc2c1=O)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)[nH]cnc2=O
• InChI: InChI=1S/C10H10N2O3/c1-14-8-3-6-7(4-9(8)15-2)11-5-12-10(6)13/h3-5H,1-2H3,(H,11,12,13)
• InChIKey: DMSRMHGCZUXCMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6,7-dimethoxy-1H-quinazolin-4-one
• Synonyms: 6,7-Dimethoxy-1H-quinazolin-4-one

Database IDs

• CAS Number: 13794-72-4
• MDL Number: MFCD01570147; MFCD07776135
• PubChem SID: 162070003
• PubChem CID: 1501878

CALCULATED PROPERTIES

• Acid pKa: 8.347278
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.92642224
• LogD (pH = 7.4): 0.8829857
• Log P: 0.92701006
• Molar Refractivity: 55.3924 cm^3
• Polarizability: 20.272007 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%