1-methanesulfonylpiperazine hydrochloride

• ChemBase ID: 11269
• Molecular Formular: C5H13ClN2O2S
• Molecular Mass: 200.68692
• Monoisotopic Mass: 200.03862635
• SMILES: S(=O)(=O)(N1CCNCC1)C.Cl
• Canonical SMILES: CS(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C5H12N2O2S.ClH/c1-10(8,9)7-4-2-6-3-5-7;/h6H,2-5H2,1H3;1H
• InChIKey: MWIYRLXMLHRLDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonylpiperazine hydrochloride
• IUPAC Traditional name: 1-methanesulfonylpiperazine hydrochloride
• Synonyms: 1-Methanesulfonylpiperazine hydrochloride; 1-(Methylsulphonyl)piperazine hydrochloride; 1-(methylsulfonyl)piperazine hydrochloride

Database IDs

• CAS Number: 55276-43-2; 161357-89-7
• MDL Number: MFCD02018964
• PubChem SID: 160974576
• PubChem CID: 16265612

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.286483
• LogD (pH = 7.4): -1.8228066
• Log P: -1.6238258
• Molar Refractivity: 38.6157 cm^3
• Polarizability: 16.10821 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 - 272°C
• Hydrophobicity(logP): -0.407

Safety Information

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

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl