5-chloro-6,7-dimethoxy-3,4-dihydroquinazolin-4-one

• ChemBase ID: 798267
• Molecular Formular: C10H9ClN2O3
• Molecular Mass: 240.64306
• Monoisotopic Mass: 240.03016984
• SMILES: c1(c(cc2nc[nH]c(=O)c2c1Cl)OC)OC
• Canonical SMILES: COc1cc2nc[nH]c(=O)c2c(c1OC)Cl
• InChI: InChI=1S/C10H9ClN2O3/c1-15-6-3-5-7(8(11)9(6)16-2)10(14)13-4-12-5/h3-4H,1-2H3,(H,12,13,14)
• InChIKey: SUFLIOBGIKOXTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6,7-dimethoxy-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 5-chloro-6,7-dimethoxy-3H-quinazolin-4-one
• Synonyms: 5-chloro-6,7-diMethoxyquinazolin-4(3H)-one

Database IDs

• CAS Number: 247573-13-3

CALCULATED PROPERTIES

• Acid pKa: 9.997042
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0131494
• LogD (pH = 7.4): 1.012484
• Log P: 1.013444
• Molar Refractivity: 60.6306 cm^3
• Polarizability: 22.055584 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%