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

• ChemBase ID: 282566
• Molecular Formular: C9H6Cl2N2O
• Molecular Mass: 229.06274
• Monoisotopic Mass: 227.98571818
• SMILES: c1(=O)[nH]c(nc2c1c(Cl)ccc2)CCl
• Canonical SMILES: ClCc1nc2cccc(c2c(=O)[nH]1)Cl
• InChI: InChI=1S/C9H6Cl2N2O/c10-4-7-12-6-3-1-2-5(11)8(6)9(14)13-7/h1-3H,4H2,(H,12,13,14)
• InChIKey: ZTNXKTJRAAWIST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(chloromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 5-chloro-2-(chloromethyl)-3H-quinazolin-4-one
• Synonyms: 5-chloro-2-(chloromethyl)-3,4-dihydroquinazolin-4-one

Database IDs

• MDL Number: MFCD18089670
• PubChem SID: 180668097
• PubChem CID: 50988921

CALCULATED PROPERTIES

• Acid pKa: 9.397971
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9147061
• LogD (pH = 7.4): 1.9110029
• Log P: 1.914829
• Molar Refractivity: 56.9479 cm^3
• Polarizability: 20.64337 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.638

Product Information

• Purity: 95%