1-(3-bromopropyl)-4-methylpiperazine dihydrobromide

• ChemBase ID: 244691
• Molecular Formular: C8H19Br3N2
• Molecular Mass: 382.96186
• Monoisotopic Mass: 379.90983462
• SMILES: N1(CCN(CC1)C)CCCBr.Br.Br
• Canonical SMILES: BrCCCN1CCN(CC1)C.Br.Br
• InChI: InChI=1S/C8H17BrN2.2BrH/c1-10-5-7-11(8-6-10)4-2-3-9;;/h2-8H2,1H3;2*1H
• InChIKey: WAXWAIBJJHOUBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromopropyl)-4-methylpiperazine dihydrobromide
• IUPAC Traditional name: 1-(3-bromopropyl)-4-methylpiperazine dihydrobromide
• Synonyms: 1-(3-bromopropyl)-4-methylpiperazine dihydrobromide; 3-(4-Methyl-1-piperazinyl)propyl bromide dihydrobromide; 1-(3-Bromopropyl)-4-methylpiperazine dihydrobromide

Database IDs

• CAS Number: 5845-29-4
• MDL Number: MFCD03452742
• PubChem SID: 164300601
• PubChem CID: 21509540

CALCULATED PROPERTIES

• Molar Refractivity: 53.2304 cm^3
• Polarizability: 20.443697 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.7983319
• LogD (pH = 7.4): -0.028105203
• Log P: 0.9472339

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.299

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%