2-(piperazine-1-sulfonyl)ethan-1-amine dihydrochloride

• ChemBase ID: 261402
• Molecular Formular: C6H17Cl2N3O2S
• Molecular Mass: 266.18908
• Monoisotopic Mass: 265.04185316
• SMILES: S(=O)(=O)(N1CCNCC1)CCN.Cl.Cl
• Canonical SMILES: NCCS(=O)(=O)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C6H15N3O2S.2ClH/c7-1-6-12(10,11)9-4-2-8-3-5-9;;/h8H,1-7H2;2*1H
• InChIKey: BMIPOXFILZDTEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazine-1-sulfonyl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(piperazine-1-sulfonyl)ethanamine dihydrochloride
• Synonyms: 2-(piperazine-1-sulfonyl)ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD12912878
• PubChem SID: 164317312
• PubChem CID: 45791790

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.620135
• LogD (pH = 7.4): -3.549921
• Log P: -2.2686203
• Molar Refractivity: 46.6893 cm^3
• Polarizability: 19.464231 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): -0.585

Product Information

• Purity: 95%