1-(3-methoxypropanesulfonyl)piperazine hydrochloride

• ChemBase ID: 240886
• Molecular Formular: C8H19ClN2O3S
• Molecular Mass: 258.76606
• Monoisotopic Mass: 258.08049116
• SMILES: S(=O)(=O)(N1CCNCC1)CCCOC.Cl
• Canonical SMILES: COCCCS(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C8H18N2O3S.ClH/c1-13-7-2-8-14(11,12)10-5-3-9-4-6-10;/h9H,2-8H2,1H3;1H
• InChIKey: ITOGDLHNWPZMNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxypropanesulfonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(3-methoxypropanesulfonyl)piperazine hydrochloride
• Synonyms: 1-(3-methoxypropanesulfonyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD22392229
• PubChem SID: 164296796
• PubChem CID: 71756651

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1212955
• LogD (pH = 7.4): -1.6576277
• Log P: -1.4586523
• Molar Refractivity: 54.6484 cm^3
• Polarizability: 22.32754 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.344

Product Information

• Purity: 95%