1-benzyl-4-(4-bromo-2-nitrophenyl)piperazine

• ChemBase ID: 16000
• Molecular Formular: C17H18BrN3O2
• Molecular Mass: 376.24772
• Monoisotopic Mass: 375.05823883
• SMILES: c1(c(cc(cc1)Br)[N+](=O)[O-])N1CCN(CC1)Cc1ccccc1
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H18BrN3O2/c18-15-6-7-16(17(12-15)21(22)23)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
• InChIKey: YCSTXMIJSXRRHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(4-bromo-2-nitrophenyl)piperazine
• IUPAC Traditional name: 1-benzyl-4-(4-bromo-2-nitrophenyl)piperazine
• Synonyms: 4-Bromo-2-nitro-(4-benzyl-1-piperazino)-benzene

Database IDs

• MDL Number: MFCD06656553
• PubChem SID: 160979307
• PubChem CID: 8370165

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3664048
• LogD (pH = 7.4): 4.0053463
• Log P: 4.361619
• Molar Refractivity: 96.0968 cm^3
• Polarizability: 35.673267 Å^3
• Polar Surface Area: 52.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%