2-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]ethan-1-amine dihydrochloride

• ChemBase ID: 239945
• Molecular Formular: C13H23Cl2N3O3S
• Molecular Mass: 372.31102
• Monoisotopic Mass: 371.08371797
• SMILES: S(=O)(=O)(N1CCN(CC1)CCN)c1ccc(cc1)OC.Cl.Cl
• Canonical SMILES: NCCN1CCN(CC1)S(=O)(=O)c1ccc(cc1)OC.Cl.Cl
• InChI: InChI=1S/C13H21N3O3S.2ClH/c1-19-12-2-4-13(5-3-12)20(17,18)16-10-8-15(7-6-14)9-11-16;;/h2-5H,6-11,14H2,1H3;2*1H
• InChIKey: JATVPHHAWLIFAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]ethanamine dihydrochloride
• Synonyms: 2-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD22378777
• PubChem SID: 164295855
• PubChem CID: 71756457

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.06514
• LogD (pH = 7.4): -2.0201566
• Log P: -0.08090678
• Molar Refractivity: 78.4724 cm^3
• Polarizability: 31.506691 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.435

Product Information

• Purity: 95%