disodium 2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethane-1-sulfonate

• ChemBase ID: 102697
• Molecular Formular: C8H16N2Na2O6S2
• Molecular Mass: 346.33198
• Monoisotopic Mass: 346.0245168
• SMILES: [Na+].[Na+].[O-]S(=O)(=O)CCN1CCN(CC1)CCS(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)CCN1CCN(CC1)CCS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C8H18N2O6S2.2Na/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;;/h1-8H2,(H,11,12,13)(H,14,15,16);;/q;2*+1/p-2
• InChIKey: GMHSTJRPSVFLMT-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethane-1-sulfonate
• IUPAC Traditional name: disodium 2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate; dipotassium 2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate
• Synonyms: PIPES disodium salt; 1,4-Piperazinediethanesulfonic acid disodium salt; Piperazine-1,4-bis(2-ethanesulfonic acid) disodium salt; PIPES DISODIUM SALT; 1,4-哌嗪二乙磺酸 二钠盐; 哌嗪-1,4-双(2-乙磺酸) 二钠盐; PIPES 二钠盐

Database IDs

• CAS Number: 76836-02-7
• EC Number: 278-562-3
• MDL Number: MFCD00064349
• Beilstein Number: 9453872
• PubChem SID: 162088723; 24898451
• PubChem CID: 173553

CALCULATED PROPERTIES

• Acid pKa: -1.7776884
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -5.7796354
• LogD (pH = 7.4): -6.0082097
• Log P: -4.8887243
• Molar Refractivity: 63.1674 cm^3
• Polarizability: 27.05408 Å^3
• Polar Surface Area: 120.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.5 g/mL, clear, colorless
• pKa: 6.8 (25°C)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99% (titration); ≥99.0% (calc. based on dry substance, T); 95+%
• Impurities: ≤10% water
• Useful pH Range: 6.1 - 7.5
• Empirical Formula (Hill Notation): C8H16N2Na2O6S2

DETAILS

MP Biomedicals - 02102660

Disodium Salt
Crystalline
Zwitterionic Buffer
pH Buffer range: 6.1 to 7.5
pKa at 37°C = 6.66

Sigma Aldrich - P3768

Packaging
1 kg in poly bottle
25, 100, 250, 500 g in poly bottle

Sigma Aldrich - 80638

Other Notes
For the measurement of pH of blood and other physiological media1