1-(2-methanesulfonylphenyl)piperazine hydrochloride

• ChemBase ID: 21955
• Molecular Formular: C11H17ClN2O2S
• Molecular Mass: 276.78288
• Monoisotopic Mass: 276.06992647
• SMILES: c1ccc(c(c1)N1CCNCC1)S(=O)(=O)C.Cl
• Canonical SMILES: CS(=O)(=O)c1ccccc1N1CCNCC1.Cl
• InChI: InChI=1S/C11H16N2O2S.ClH/c1-16(14,15)11-5-3-2-4-10(11)13-8-6-12-7-9-13;/h2-5,12H,6-9H2,1H3;1H
• InChIKey: IUPNZPVYAOOERH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methanesulfonylphenyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(2-methanesulfonylphenyl)piperazine hydrochloride
• Synonyms: 2-[Piperazin-1-yl]phenyl methyl sulphone hydrochloride; 1-[2-(Methylsulphonyl)phenyl]piperazine hydrochloride; 1-[2-(Methylsulfonyl)phenyl]piperazine hydrochloride

Database IDs

• CAS Number: 916488-42-1
• MDL Number: MFCD11869755
• PubChem SID: 160985262
• PubChem CID: 44119206

CALCULATED PROPERTIES

• Acid pKa: 19.687386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4656098
• LogD (pH = 7.4): -0.8159341
• Log P: 0.38566986
• Molar Refractivity: 65.2456 cm^3
• Polarizability: 25.614407 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%