1-(2,4-dimethylbenzenesulfonyl)piperazine hydrochloride

• ChemBase ID: 231095
• Molecular Formular: C12H19ClN2O2S
• Molecular Mass: 290.80946
• Monoisotopic Mass: 290.08557654
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)C)N1CCNCC1.Cl
• Canonical SMILES: Cc1ccc(c(c1)C)S(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C12H18N2O2S.ClH/c1-10-3-4-12(11(2)9-10)17(15,16)14-7-5-13-6-8-14;/h3-4,9,13H,5-8H2,1-2H3;1H
• InChIKey: NJLNJYUZIITBBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethylbenzenesulfonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(2,4-dimethylbenzenesulfonyl)piperazine hydrochloride
• Synonyms: 1-[(2,4-dimethylphenyl)sulfonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD03028860
• PubChem SID: 164287005
• PubChem CID: 43810380

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14410146
• LogD (pH = 7.4): 1.3189524
• Log P: 1.5175432
• Molar Refractivity: 68.8471 cm^3
• Polarizability: 27.296883 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 2.267

Product Information

• Purity: 95%
• Salt Data: HCl