2-[(3-bromophenyl)methyl]piperazine

• ChemBase ID: 807935
• Molecular Formular: C11H15BrN2
• Molecular Mass: 255.1542
• Monoisotopic Mass: 254.04186049
• SMILES: C1(CNCCN1)Cc1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)CC1CNCCN1
• InChI: InChI=1S/C11H15BrN2/c12-10-3-1-2-9(6-10)7-11-8-13-4-5-14-11/h1-3,6,11,13-14H,4-5,7-8H2
• InChIKey: TXVRACXVUFRGAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-bromophenyl)methyl]piperazine
• IUPAC Traditional name: 2-[(3-bromophenyl)methyl]piperazine
• Synonyms: 2-(3-BROMO-BENZYL)-PIPERAZINE

Database IDs

• CAS Number: 910445-04-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1435133
• LogD (pH = 7.4): 0.20513241
• Log P: 2.112847
• Molar Refractivity: 62.1094 cm^3
• Polarizability: 24.481192 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%