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

• ChemBase ID: 103613
• Molecular Formular: C16H33N4Na3O12S4
• Molecular Mass: 670.68213
• Monoisotopic Mass: 670.06708936
• SMILES: [Na+].[Na+].[Na+].OS(=O)(=O)CCN1CCN(CC1)CCS(=O)(=O)[O-].[O-]S(=O)(=O)CCN1CCN(CC1)CCS(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)CCN1CCN(CC1)CCS(=O)(=O)[O-].[O-]S(=O)(=O)CCN1CCN(CC1)CCS(=O)(=O)O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/2C8H18N2O6S2.3Na/c2*11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;;;/h2*1-8H2,(H,11,12,13)(H,14,15,16);;;/q;;3*+1/p-3
• InChIKey: FPDACHMSOMILQI-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 2-[4-(2-sulfoethyl)piperazin-1-yl]ethane-1-sulfonate 2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethane-1-sulfonate
• IUPAC Traditional name: trisodium 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate 2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate; tripotassium 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate 2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate
• Synonyms: PIPES sesquisodium salt; PIPES sesquisodium salt; 1,4-Piperazinediethanesulfonic acid sesquisodium salt; Piperazine-1,4-bis(2-ethanesulfonic acid) sesquisodium salt; PIPES; 1,4-哌嗪二乙磺酸 倍半钠盐; 哌嗪-1,4-双(2-乙磺酸) 倍半钠盐; PIPES 倍半钠盐

Database IDs

• CAS Number: 100037-69-2
• MDL Number: MFCD00066393
• PubChem SID: 24898964; 162091334
• PubChem CID: 3086462

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: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• pKa: 6.8

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); 95+%
• pH Range: 6.1 - 7.5

DETAILS

MP Biomedicals - 02152456

Sesquisodium Salt
Crystalline
1.5 moles sodium per mole Pipes.