2-(chloromethyl)-3-(4-ethoxyphenyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 249799
• Molecular Formular: C17H15ClN2O2
• Molecular Mass: 314.7662
• Monoisotopic Mass: 314.08220541
• SMILES: n1(c(=O)c2c(nc1CCl)cccc2)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(CCl)nc2c(c1=O)cccc2
• InChI: InChI=1S/C17H15ClN2O2/c1-2-22-13-9-7-12(8-10-13)20-16(11-18)19-15-6-4-3-5-14(15)17(20)21/h3-10H,2,11H2,1H3
• InChIKey: AEVGTVCWMIELKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-3-(4-ethoxyphenyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-(chloromethyl)-3-(4-ethoxyphenyl)quinazolin-4-one
• Synonyms: 2-(chloromethyl)-3-(4-ethoxyphenyl)quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD00767020
• PubChem SID: 164305709
• PubChem CID: 4962693

CALCULATED PROPERTIES

• Acid pKa: 18.055359
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3915555
• LogD (pH = 7.4): 3.3915555
• Log P: 3.3915555
• Molar Refractivity: 88.0292 cm^3
• Polarizability: 32.77496 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.131

Product Information

• Purity: 95%