1-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)ethan-1-one

• ChemBase ID: 290559
• Molecular Formular: C13H17BrN2O
• Molecular Mass: 297.19088
• Monoisotopic Mass: 296.05242517
• SMILES: CN1CCN(CC(=O)c2ccc(Br)cc2)CC1
• Canonical SMILES: CN1CCN(CC1)CC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C13H17BrN2O/c1-15-6-8-16(9-7-15)10-13(17)11-2-4-12(14)5-3-11/h2-5H,6-10H2,1H3
• InChIKey: QUWJRLZWMBASAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)ethanone
• Synonyms: 1-(4-Bromophenyl)-2-(4-methylpiperazin-1-yl)ethanone

Database IDs

• CAS Number: 845289-18-1
• PubChem SID: 180676090
• PubChem CID: 1516157

CALCULATED PROPERTIES

• Acid pKa: 16.986597
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.30601096
• LogD (pH = 7.4): 1.8134245
• Log P: 2.038264
• Molar Refractivity: 73.5627 cm^3
• Polarizability: 28.318018 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%