1-(2-bromoethyl)-4-methylpiperazine dihydrobromide

• ChemBase ID: 244935
• Molecular Formular: C7H17Br3N2
• Molecular Mass: 368.93528
• Monoisotopic Mass: 365.89418455
• SMILES: N1(CCN(CC1)CCBr)C.Br.Br
• Canonical SMILES: BrCCN1CCN(CC1)C.Br.Br
• InChI: InChI=1S/C7H15BrN2.2BrH/c1-9-4-6-10(3-2-8)7-5-9;;/h2-7H2,1H3;2*1H
• InChIKey: XIFKYGQDQHQYND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-4-methylpiperazine dihydrobromide
• IUPAC Traditional name: 1-(2-bromoethyl)-4-methylpiperazine dihydrobromide
• Synonyms: 1-(2-bromoethyl)-4-methylpiperazine dihydrobromide

Database IDs

• CAS Number: 5845-28-3
• MDL Number: MFCD12068401
• PubChem SID: 164300845
• PubChem CID: 53429565

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7526138
• LogD (pH = 7.4): 0.69863653
• Log P: 0.88727415
• Molar Refractivity: 48.365 cm^3
• Polarizability: 18.625257 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.03

Product Information

• Purity: 95%; 95+%