2-(chloromethyl)-3-(furan-2-ylmethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 252316
• Molecular Formular: C14H11ClN2O2
• Molecular Mass: 274.70234
• Monoisotopic Mass: 274.05090528
• SMILES: n1(c(=O)c2c(nc1CCl)cccc2)Cc1occc1
• Canonical SMILES: ClCc1nc2ccccc2c(=O)n1Cc1ccco1
• InChI: InChI=1S/C14H11ClN2O2/c15-8-13-16-12-6-2-1-5-11(12)14(18)17(13)9-10-4-3-7-19-10/h1-7H,8-9H2
• InChIKey: IUOSKJVPOABQDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444280
• PubChem SID: 164308226
• PubChem CID: 16227165

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3190894
• LogD (pH = 7.4): 2.319179
• Log P: 2.3191803
• Molar Refractivity: 74.0433 cm^3
• Polarizability: 26.98216 Å^3
• Polar Surface Area: 45.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.027

Product Information

• Purity: 95%