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

• ChemBase ID: 232581
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: n1(c(=O)c2c(nc1CCl)cccc2)CC(=O)C
• Canonical SMILES: ClCc1nc2ccccc2c(=O)n1CC(=O)C
• InChI: InChI=1S/C12H11ClN2O2/c1-8(16)7-15-11(6-13)14-10-5-3-2-4-9(10)12(15)17/h2-5H,6-7H2,1H3
• InChIKey: XNPNYTGJPXFUKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04624267
• PubChem SID: 164288491
• PubChem CID: 2400488

CALCULATED PROPERTIES

• Acid pKa: 18.715574
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3419044
• LogD (pH = 7.4): 1.3420671
• Log P: 1.3420691
• Molar Refractivity: 66.6755 cm^3
• Polarizability: 24.297186 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.006

Product Information

• Purity: 95%