1-[(2-bromophenyl)methyl]-4-methylpiperazine

• ChemBase ID: 816213
• Molecular Formular: C12H17BrN2
• Molecular Mass: 269.18078
• Monoisotopic Mass: 268.05751055
• SMILES: C1CN(CCN1Cc1c(cccc1)Br)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1Br
• InChI: InChI=1S/C12H17BrN2/c1-14-6-8-15(9-7-14)10-11-4-2-3-5-12(11)13/h2-5H,6-10H2,1H3
• InChIKey: RVWWFPDZELZLQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-bromophenyl)methyl]-4-methylpiperazine
• IUPAC Traditional name: 1-[(2-bromophenyl)methyl]-4-methylpiperazine
• Synonyms: 1-[(2-BROMOPHENYL)METHYL]-4-METHYLPIPERAZINE

Database IDs

• CAS Number: 91560-85-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.0027120702
• LogD (pH = 7.4): 1.7727115
• Log P: 2.5305147
• Molar Refractivity: 68.2736 cm^3
• Polarizability: 26.384315 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%