6,8-dibromo-2-(chloromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 232415
• Molecular Formular: C9H5Br2ClN2O
• Molecular Mass: 352.4098
• Monoisotopic Mass: 349.84571447
• SMILES: c12c(=O)[nH]c(nc1c(cc(c2)Br)Br)CCl
• Canonical SMILES: ClCc1nc2c(Br)cc(cc2c(=O)[nH]1)Br
• InChI: InChI=1S/C9H5Br2ClN2O/c10-4-1-5-8(6(11)2-4)13-7(3-12)14-9(5)15/h1-2H,3H2,(H,13,14,15)
• InChIKey: KPTKKBVDRWHPQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dibromo-2-(chloromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6,8-dibromo-2-(chloromethyl)-3H-quinazolin-4-one
• Synonyms: 6,8-Dibromo-2-chloromethyl-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD04621495
• PubChem SID: 164288325
• PubChem CID: 2393546

CALCULATED PROPERTIES

• Acid pKa: 9.549038
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8482542
• LogD (pH = 7.4): 2.8455706
• Log P: 2.8482895
• Molar Refractivity: 67.3887 cm^3
• Polarizability: 24.770681 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): 2.671

Product Information

• Purity: 95%