1-(3-methanesulfonylpropyl)piperazine dihydrochloride

• ChemBase ID: 69010
• Molecular Formular: C8H20Cl2N2O2S
• Molecular Mass: 279.2276
• Monoisotopic Mass: 278.06225425
• SMILES: N1(CCNCC1)CCCS(=O)(=O)C.Cl.Cl
• Canonical SMILES: CS(=O)(=O)CCCN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C8H18N2O2S.2ClH/c1-13(11,12)8-2-5-10-6-3-9-4-7-10;;/h9H,2-8H2,1H3;2*1H
• InChIKey: PJVIZDQFMOUMPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methanesulfonylpropyl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(3-methanesulfonylpropyl)piperazine dihydrochloride
• Synonyms: 1-(3-(Methylsulfonyl)propyl)piperazine dihydrochloride; 1-(3-Methanesulfonylpropyl)piperazine dihydrochloride; 1-(3-Methanesulfonylpropyl)-piperazine dihydrochloride

Database IDs

• CAS Number: 939983-66-1
• MDL Number: MFCD11053665
• PubChem SID: 162034740
• PubChem CID: 49853479

CALCULATED PROPERTIES

• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.6650486
• LogD (pH = 7.4): -3.222335
• Log P: -1.6061066
• Molar Refractivity: 54.0899 cm^3
• Polarizability: 21.976345 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%