2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid

• ChemBase ID: 103299
• Molecular Formular: C9H20N2O5S
• Molecular Mass: 268.3305
• Monoisotopic Mass: 268.10929275
• SMILES: OCCN1CCN(CC1)CC(O)CS(=O)(=O)O
• Canonical SMILES: OCCN1CCN(CC1)CC(CS(=O)(=O)O)O
• InChI: InChI=1S/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)
• InChIKey: GIZQLVPDAOBAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid
• IUPAC Traditional name: heppso
• Synonyms: 4-(2-Hydroxyethyl)piperazine-1-(2-hydroxypropane sulfonic acid)Free Acid; HEPPSO

Database IDs

• CAS Number: 68399-78-0
• EC Number: 269-990-1
• PubChem SID: 162090660
• PubChem CID: 100205

CALCULATED PROPERTIES

• Acid pKa: -0.95096964
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.74228
• LogD (pH = 7.4): -3.8322093
• Log P: -3.7420354
• Molar Refractivity: 62.9793 cm^3
• Polarizability: 25.633968 Å^3
• Polar Surface Area: 101.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02151236

Free Acid
Purity: 99%
New Zwitterionic hydrogen buffer for biological research.

REFERENCES

• W.J. Ferguson, et al., Anal. Biochem., 104: 300, (1980).
• U.S. Patent No. 4,169,950