1-[2-(3-bromophenoxy)ethyl]piperazine dihydrochloride

• ChemBase ID: 262118
• Molecular Formular: C12H19BrCl2N2O
• Molecular Mass: 358.10206
• Monoisotopic Mass: 356.0057806
• SMILES: N1(CCOc2cc(Br)ccc2)CCNCC1.Cl.Cl
• Canonical SMILES: Brc1cccc(c1)OCCN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H17BrN2O.2ClH/c13-11-2-1-3-12(10-11)16-9-8-15-6-4-14-5-7-15;;/h1-3,10,14H,4-9H2;2*1H
• InChIKey: DCMVHPUPPNRCMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-bromophenoxy)ethyl]piperazine dihydrochloride
• IUPAC Traditional name: 1-[2-(3-bromophenoxy)ethyl]piperazine dihydrochloride
• Synonyms: 1-[2-(3-bromophenoxy)ethyl]piperazine dihydrochloride

Database IDs

• MDL Number: MFCD12913075
• PubChem SID: 164318028
• PubChem CID: 45791977

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0959065
• LogD (pH = 7.4): 0.23180242
• Log P: 2.0670433
• Molar Refractivity: 68.9185 cm^3
• Polarizability: 27.104595 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 2.778

Product Information

• Purity: 95%