1-benzyl-4-(5-bromopyridin-2-yl)piperazine

• ChemBase ID: 48657
• Molecular Formular: C16H18BrN3
• Molecular Mass: 332.23822
• Monoisotopic Mass: 331.06840959
• SMILES: N1(c2ncc(cc2)Br)CCN(Cc2ccccc2)CC1
• Canonical SMILES: Brc1ccc(nc1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C16H18BrN3/c17-15-6-7-16(18-12-15)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
• InChIKey: VCXZROURKJEYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(5-bromopyridin-2-yl)piperazine
• IUPAC Traditional name: 1-benzyl-4-(5-bromopyridin-2-yl)piperazine
• Synonyms: 1-Benzyl-4-(5-bromo-2-pyridinyl)piperazine

Database IDs

• MDL Number: MFCD13561942
• PubChem SID: 162053420
• PubChem CID: 19032434

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5491635
• LogD (pH = 7.4): 3.275421
• Log P: 3.7984202
• Molar Refractivity: 86.9287 cm^3
• Polarizability: 32.853603 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false