6-bromo-4-(4-methylpiperazin-1-yl)quinazoline

• ChemBase ID: 311476
• Molecular Formular: C13H15BrN4
• Molecular Mass: 307.189
• Monoisotopic Mass: 306.0480085
• SMILES: c1(c2c(ncn1)ccc(c2)Br)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1cc(Br)cc2
• InChI: InChI=1S/C13H15BrN4/c1-17-4-6-18(7-5-17)13-11-8-10(14)2-3-12(11)15-9-16-13/h2-3,8-9H,4-7H2,1H3
• InChIKey: RGRNAQFSIRFIOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-(4-methylpiperazin-1-yl)quinazoline
• IUPAC Traditional name: 6-bromo-4-(4-methylpiperazin-1-yl)quinazoline
• Synonyms: 6-bromo-4-(4-methylpiperazin-1-yl)quinazoline

Database IDs

• CAS Number: 307538-54-1
• MDL Number: MFCD02166831

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6730669
• LogD (pH = 7.4): 2.344532
• Log P: 2.743436
• Molar Refractivity: 77.2155 cm^3
• Polarizability: 29.877869 Å^3
• Polar Surface Area: 32.26 Å^2