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

• ChemBase ID: 115878
• Molecular Formular: C9H6Cl2N2O
• Molecular Mass: 229.06274
• Monoisotopic Mass: 227.98571818
• SMILES: c1(=O)c2c(nc([nH]1)CCl)cc(cc2)Cl
• Canonical SMILES: ClCc1nc2cc(Cl)ccc2c(=O)[nH]1
• InChI: InChI=1S/C9H6Cl2N2O/c10-4-8-12-7-3-5(11)1-2-6(7)9(14)13-8/h1-3H,4H2,(H,12,13,14)
• InChIKey: TZKMSVDMQKWFBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-(chloromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-chloro-2-(chloromethyl)-3H-quinazolin-4-one
• Synonyms: 7-Chloro-2-chloromethyl-3H-quinazolin-4-one; 7-chloro-2-(chloromethyl)quinazolin-4(3H)-one

Database IDs

• CAS Number: 730951-40-3
• MDL Number: MFCD04621698
• PubChem SID: 162101176
• PubChem CID: 2394030

CALCULATED PROPERTIES

• Acid pKa: 9.643515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.914747
• LogD (pH = 7.4): 1.9126462
• Log P: 1.914829
• Molar Refractivity: 56.9479 cm^3
• Polarizability: 20.63064 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Partition Coefficient: 2.082
• Hydrophobicity(logP): 1.638

Product Information

• Purity: 95%; 95+%