1-[(3-bromophenyl)methyl]piperazine

• ChemBase ID: 25236
• Molecular Formular: C11H15BrN2
• Molecular Mass: 255.1542
• Monoisotopic Mass: 254.04186049
• SMILES: N1(Cc2cc(Br)ccc2)CCNCC1
• Canonical SMILES: Brc1cccc(c1)CN1CCNCC1
• InChI: InChI=1S/C11H15BrN2/c12-11-3-1-2-10(8-11)9-14-6-4-13-5-7-14/h1-3,8,13H,4-7,9H2
• InChIKey: TUKZQYYLUARXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-bromophenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(3-bromophenyl)methyl]piperazine
• Synonyms: 1-(3-Bromobenzyl)piperazine

Database IDs

• CAS Number: 423154-81-8
• MDL Number: MFCD02211309
• PubChem SID: 160988543
• PubChem CID: 876852

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.97234905
• LogD (pH = 7.4): 0.34141332
• Log P: 2.147467
• Molar Refractivity: 62.9789 cm^3
• Polarizability: 24.552326 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false