1-benzyl-2-methanesulfonylpiperazine dihydrochloride

• ChemBase ID: 278350
• Molecular Formular: C12H20Cl2N2O2S
• Molecular Mass: 327.2704
• Monoisotopic Mass: 326.06225425
• SMILES: S(=O)(=O)(C1N(Cc2ccccc2)CCNC1)C.Cl.Cl
• Canonical SMILES: CS(=O)(=O)C1CNCCN1Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C12H18N2O2S.2ClH/c1-17(15,16)12-9-13-7-8-14(12)10-11-5-3-2-4-6-11;;/h2-6,12-13H,7-10H2,1H3;2*1H
• InChIKey: MQVSGFRICIPEFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-methanesulfonylpiperazine dihydrochloride
• IUPAC Traditional name: 1-benzyl-2-methanesulfonylpiperazine dihydrochloride
• Synonyms: 1-benzyl-2-methanesulfonylpiperazine dihydrochloride

Database IDs

• MDL Number: MFCD19982548
• PubChem SID: 164334260
• PubChem CID: 53622906

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5104525
• LogD (pH = 7.4): 0.112056285
• Log P: 0.45976907
• Molar Refractivity: 68.5021 cm^3
• Polarizability: 27.870901 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 0.971

Product Information

• Purity: 95%