2-bromo-1-(4-methylpiperazin-1-yl)ethan-1-one hydrobromide

• ChemBase ID: 243015
• Molecular Formular: C7H14Br2N2O
• Molecular Mass: 302.00686
• Monoisotopic Mass: 299.94728708
• SMILES: N1(C(=O)CBr)CCN(CC1)C.Br
• Canonical SMILES: BrCC(=O)N1CCN(CC1)C.Br
• InChI: InChI=1S/C7H13BrN2O.BrH/c1-9-2-4-10(5-3-9)7(11)6-8;/h2-6H2,1H3;1H
• InChIKey: SJPXSBRENDNBFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-methylpiperazin-1-yl)ethan-1-one hydrobromide
• IUPAC Traditional name: 2-bromo-1-(4-methylpiperazin-1-yl)ethanone hydrobromide
• Synonyms: 2-bromo-1-(4-methylpiperazin-1-yl)ethan-1-one hydrobromide

Database IDs

• MDL Number: MFCD22578574
• PubChem SID: 164298925
• PubChem CID: 71757144

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.44775748
• LogD (pH = 7.4): -0.022293193
• Log P: -0.012977545
• Molar Refractivity: 48.0461 cm^3
• Polarizability: 18.445086 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 0.501

Product Information

• Purity: 95%