6-chloro-2-(chloromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 250163
• Molecular Formular: C9H6Cl2N2O
• Molecular Mass: 229.06274
• Monoisotopic Mass: 227.98571818
• SMILES: c1(=O)c2c(nc([nH]1)CCl)ccc(c2)Cl
• Canonical SMILES: ClCc1nc2ccc(cc2c(=O)[nH]1)Cl
• InChI: InChI=1S/C9H6Cl2N2O/c10-4-8-12-7-2-1-5(11)3-6(7)9(14)13-8/h1-3H,4H2,(H,12,13,14)
• InChIKey: GFXYOWSVACVDIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(chloromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-chloro-2-(chloromethyl)-3H-quinazolin-4-one
• Synonyms: 6-chloro-2-(chloromethyl)quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD07339537
• PubChem SID: 164306073
• PubChem CID: 7063821

CALCULATED PROPERTIES

• Acid pKa: 9.603191
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9145657
• LogD (pH = 7.4): 1.9124585
• Log P: 1.914829
• Molar Refractivity: 56.9479 cm^3
• Polarizability: 20.62424 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.638

Product Information

• Purity: 95%