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

• ChemBase ID: 232323
• Molecular Formular: C11H12Cl2N2O3
• Molecular Mass: 291.13058
• Monoisotopic Mass: 290.02249761
• SMILES: c12c(=O)[nH]c(nc1cc(c(c2)OC)OC)CCl.Cl
• Canonical SMILES: COc1cc2nc(CCl)[nH]c(=O)c2cc1OC.Cl
• InChI: InChI=1S/C11H11ClN2O3.ClH/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);1H
• InChIKey: VPUQKFCADGKFLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6,7-dimethoxy-3,4-dihydroquinazolin-4-one hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-6,7-dimethoxy-3H-quinazolin-4-one hydrochloride
• Synonyms: 2-(chloromethyl)-6,7-dimethoxyquinazolin-4(3H)-one hydrochloride

Database IDs

• MDL Number: MFCD08445313
• PubChem SID: 164288233
• PubChem CID: 43405459

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

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): 1.211

Product Information

• Purity: 95%
• Salt Data: HCl