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

• ChemBase ID: 290560
• Molecular Formular: C12H15BrN2O
• Molecular Mass: 283.1643
• Monoisotopic Mass: 282.03677511
• SMILES: Brc1ccc(C(=O)CN2CCNCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Br)CN1CCNCC1
• InChI: InChI=1S/C12H15BrN2O/c13-11-3-1-10(2-4-11)12(16)9-15-7-5-14-6-8-15/h1-4,14H,5-9H2
• InChIKey: NOYCWKDPKBQIKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 109607-56-9
• PubChem SID: 180676091
• PubChem CID: 4738725

CALCULATED PROPERTIES

• Acid pKa: 16.986713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4334006
• LogD (pH = 7.4): -0.053347223
• Log P: 1.6552161
• Molar Refractivity: 68.268 cm^3
• Polarizability: 26.491146 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%