1-(pyrrolidine-1-sulfonyl)piperazine hydrochloride

• ChemBase ID: 254295
• Molecular Formular: C8H18ClN3O2S
• Molecular Mass: 255.76542
• Monoisotopic Mass: 255.08082551
• SMILES: S(=O)(=O)(N1CCNCC1)N1CCCC1.Cl
• Canonical SMILES: O=S(=O)(N1CCCC1)N1CCNCC1.Cl
• InChI: InChI=1S/C8H17N3O2S.ClH/c12-14(13,10-5-1-2-6-10)11-7-3-9-4-8-11;/h9H,1-8H2;1H
• InChIKey: YYXUDUJCXSBTHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidine-1-sulfonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(pyrrolidine-1-sulfonyl)piperazine hydrochloride
• Synonyms: 1-(pyrrolidin-1-ylsulfonyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD09834098
• PubChem SID: 164310205
• PubChem CID: 17525400

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8855307
• LogD (pH = 7.4): -1.4242284
• Log P: -1.2267306
• Molar Refractivity: 54.7248 cm^3
• Polarizability: 22.410404 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 0.128

Product Information

• Purity: 95%
• Salt Data: HCl