1-(4-bromophenyl)piperazine hydrochloride

• ChemBase ID: 68901
• Molecular Formular: C10H14BrClN2
• Molecular Mass: 277.58856
• Monoisotopic Mass: 276.00288814
• SMILES: N1(CCNCC1)c1ccc(cc1)Br.Cl
• Canonical SMILES: Brc1ccc(cc1)N1CCNCC1.Cl
• InChI: InChI=1S/C10H13BrN2.ClH/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;/h1-4,12H,5-8H2;1H
• InChIKey: YDVSFRZKQMQPJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(4-bromophenyl)piperazine hydrochloride
• Synonyms: 1-(4-Bromophenyl)piperazine hydrochloride

Database IDs

• CAS Number: 68104-62-1
• MDL Number: MFCD00674134
• PubChem SID: 162034631
• PubChem CID: 14422838

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6911781
• LogD (pH = 7.4): 0.8260864
• Log P: 2.3141139
• Molar Refractivity: 58.8648 cm^3
• Polarizability: 22.360622 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%