1-(pentane-1-sulfonyl)piperazine hydrochloride

• ChemBase ID: 273216
• Molecular Formular: C9H21ClN2O2S
• Molecular Mass: 256.79324
• Monoisotopic Mass: 256.1012266
• SMILES: S(=O)(=O)(N1CCNCC1)CCCCC.Cl
• Canonical SMILES: CCCCCS(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C9H20N2O2S.ClH/c1-2-3-4-9-14(12,13)11-7-5-10-6-8-11;/h10H,2-9H2,1H3;1H
• InChIKey: DFCDSOOUZKVUHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pentane-1-sulfonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(pentane-1-sulfonyl)piperazine hydrochloride
• Synonyms: 1-(pentane-1-sulfonyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD18483293
• PubChem SID: 164329126
• PubChem CID: 54592785

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3658121
• LogD (pH = 7.4): 0.09785569
• Log P: 0.29683116
• Molar Refractivity: 57.2141 cm^3
• Polarizability: 23.431305 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.709

Product Information

• Purity: 95%