1-bromomethanesulfonylpiperazine hydrochloride

• ChemBase ID: 247357
• Molecular Formular: C5H12BrClN2O2S
• Molecular Mass: 279.58298
• Monoisotopic Mass: 277.94913831
• SMILES: S(=O)(=O)(N1CCNCC1)CBr.Cl
• Canonical SMILES: BrCS(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C5H11BrN2O2S.ClH/c6-5-11(9,10)8-3-1-7-2-4-8;/h7H,1-5H2;1H
• InChIKey: CNVLJUDKJUEFKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromomethanesulfonylpiperazine hydrochloride
• IUPAC Traditional name: 1-bromomethanesulfonylpiperazine hydrochloride
• Synonyms: 1-bromomethanesulfonylpiperazine hydrochloride

Database IDs

• PubChem SID: 164303267
• PubChem CID: 71758204

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3275642
• LogD (pH = 7.4): -0.8639207
• Log P: -0.6649604
• Molar Refractivity: 46.3102 cm^3
• Polarizability: 19.035366 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 0.346

Product Information

• Purity: 95%