2-(dichloromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 250528
• Molecular Formular: C9H6Cl2N2O
• Molecular Mass: 229.06274
• Monoisotopic Mass: 227.98571818
• SMILES: [nH]1c(nc2c(c1=O)cccc2)C(Cl)Cl
• Canonical SMILES: ClC(c1nc2ccccc2c(=O)[nH]1)Cl
• InChI: InChI=1S/C9H6Cl2N2O/c10-7(11)8-12-6-4-2-1-3-5(6)9(14)13-8/h1-4,7H,(H,12,13,14)
• InChIKey: TWKDMKFFKIGFRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05742311
• PubChem SID: 164306438
• PubChem CID: 852987

CALCULATED PROPERTIES

• Acid pKa: 9.314529
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0548806
• LogD (pH = 7.4): 2.0503252
• Log P: 2.0549688
• Molar Refractivity: 57.3657 cm^3
• Polarizability: 20.592785 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.38

Product Information

• Purity: 95%