1-(2-methanesulfonylethyl)piperazine dihydrochloride

• ChemBase ID: 55483
• Molecular Formular: C7H18Cl2N2O2S
• Molecular Mass: 265.20102
• Monoisotopic Mass: 264.04660419
• SMILES: CS(=O)(=O)CCN1CCNCC1.Cl.Cl
• Canonical SMILES: CS(=O)(=O)CCN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C7H16N2O2S.2ClH/c1-12(10,11)7-6-9-4-2-8-3-5-9;;/h8H,2-7H2,1H3;2*1H
• InChIKey: KSRVOOMSGBSTLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methanesulfonylethyl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(2-methanesulfonylethyl)piperazine dihydrochloride
• Synonyms: 1-(2-methanesulfonylethyl)piperazine dihydrochloride; 1-[2-(Methylsulfonyl)ethyl]piperazine dihydrochloride; 1-(2-methanesulphonyl-ethyl)piperazine dihydrochloride

Database IDs

• MDL Number: MFCD02684112
• PubChem SID: 162060246
• PubChem CID: 17749885

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.7236943
• LogD (pH = 7.4): -3.2812295
• Log P: -1.6660664
• Molar Refractivity: 48.8109 cm^3
• Polarizability: 20.141441 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.204

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%