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

• ChemBase ID: 39775
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c12c(nc[nH]c1=O)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)nc[nH]c2=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-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6,7-dimethoxy-3H-quinazolin-4-one
• Synonyms: 6,7-Dimethoxy-4(3H)-quinazolinone; 6,7-DIMETHOXY-3,4-DIHYDROQUINAZOLIN-4-ONE; 6,7-dimethoxyquinazolin-4(3H)-one

Database IDs

• CAS Number: 13794-72-4
• MDL Number: MFCD01570147
• PubChem SID: 161003082
• PubChem CID: 1501878

CALCULATED PROPERTIES

• Acid pKa: 10.234496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40801066
• LogD (pH = 7.4): 0.40886113
• Log P: 0.40939927
• Molar Refractivity: 55.8258 cm^3
• Polarizability: 20.072647 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 296 - 297 °C; 296-297°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%
• Classification: Derivatives & analogs of Natural Compounds