2-(3-bromophenyl)piperazine

• ChemBase ID: 811877
• Molecular Formular: C10H13BrN2
• Molecular Mass: 241.12762
• Monoisotopic Mass: 240.02621043
• SMILES: C1(CNCCN1)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)C1CNCCN1
• InChI: InChI=1S/C10H13BrN2/c11-9-3-1-2-8(6-9)10-7-12-4-5-13-10/h1-3,6,10,12-13H,4-5,7H2
• InChIKey: KOGWBQXWQJLZEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)piperazine
• IUPAC Traditional name: 2-(3-bromophenyl)piperazine
• Synonyms: 2-(3-BROMOPHENYL)PIPERAZINE

Database IDs

• CAS Number: 885962-24-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2624505
• LogD (pH = 7.4): 0.24359599
• Log P: 1.824186
• Molar Refractivity: 57.3544 cm^3
• Polarizability: 22.722658 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%