2-(chloromethyl)-6,7-dimethoxy-3,4-dihydroquinazolin-4-one

• ChemBase ID: 118304
• Molecular Formular: C11H11ClN2O3
• Molecular Mass: 254.66964
• Monoisotopic Mass: 254.0458199
• SMILES: c12c(=O)[nH]c(nc1cc(c(c2)OC)OC)CCl
• Canonical SMILES: COc1cc2nc(CCl)[nH]c(=O)c2cc1OC
• InChI: InChI=1S/C11H11ClN2O3/c1-16-8-3-6-7(4-9(8)17-2)13-10(5-12)14-11(6)15/h3-4H,5H2,1-2H3,(H,13,14,15)
• InChIKey: JPIPKVHFNPURHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6,7-dimethoxy-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-(chloromethyl)-6,7-dimethoxy-3H-quinazolin-4-one
• Synonyms: 2-(chloromethyl)-6,7-dimethoxyquinazolin-4(3H)-one; 2-CHLOROMETHYL-6,7-DIMETHOXY-3H-QUINAZOLIN-4-ONE

Database IDs

• CAS Number: 730949-85-6
• MDL Number: MFCD04621482
• PubChem SID: 162089901
• PubChem CID: 2393516

CALCULATED PROPERTIES

• Acid pKa: 9.6627035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9952243
• LogD (pH = 7.4): 0.99336827
• Log P: 0.9954418
• Molar Refractivity: 65.0695 cm^3
• Polarizability: 23.790936 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.18874

Product Information

• Purity: 95+%; 98%