trisodium 2-hydroxy-3-[4-(2-hydroxy-3-sulfonatopropyl)piperazin-1-yl]propane-1-sulfonate 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonate

• ChemBase ID: 103614
• Molecular Formular: C20H41N4Na3O16S4
• Molecular Mass: 790.78605
• Monoisotopic Mass: 790.1093481
• SMILES: [Na+].[Na+].[Na+].OC(CN1CCN(CC1)CC(O)CS(=O)(=O)[O-])CS(=O)(=O)O.OC(CN1CCN(CC1)CC(O)CS(=O)(=O)[O-])CS(=O)(=O)[O-]
• Canonical SMILES: OC(CS(=O)(=O)[O-])CN1CCN(CC1)CC(CS(=O)(=O)[O-])O.OC(CS(=O)(=O)[O-])CN1CCN(CC1)CC(CS(=O)(=O)O)O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/2C10H22N2O8S2.3Na/c2*13-9(7-21(15,16)17)5-11-1-2-12(4-3-11)6-10(14)8-22(18,19)20;;;/h2*9-10,13-14H,1-8H2,(H,15,16,17)(H,18,19,20);;;/q;;3*+1/p-3
• InChIKey: OZLQPIXHRUVBEU-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 2-hydroxy-3-[4-(2-hydroxy-3-sulfonatopropyl)piperazin-1-yl]propane-1-sulfonate 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonate
• IUPAC Traditional name: tripotassium 2-hydroxy-3-[4-(2-hydroxy-3-sulfonatopropyl)piperazin-1-yl]propane-1-sulfonate 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonate; trisodium 2-hydroxy-3-[4-(2-hydroxy-3-sulfonatopropyl)piperazin-1-yl]propane-1-sulfonate 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonate
• Synonyms: Piperazine-N,N'-bis(2-hydroxypropanesulfonic acid); POPSO; POPSO sesquisodium salt; 哌嗪-N,N′-双(2-羟基丙磺酸); POPSO 倍半钠盐

Database IDs

• CAS Number: 108321-08-0
• MDL Number: MFCD00070004
• PubChem SID: 162102886; 24898993
• PubChem CID: 44120101

CALCULATED PROPERTIES

• Acid pKa: -1.244722
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -7.036612
• LogD (pH = 7.4): -7.1584487
• Log P: -6.1491137
• Molar Refractivity: 76.2141 cm^3
• Polarizability: 32.19408 Å^3
• Polar Surface Area: 158.51 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• pKa: 7.8

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: ≥98% (titration)
• pH Range: 7.2 - 8.5

DETAILS

MP Biomedicals - 02152457

Sesquisodium Salt
1.5 moles sodium per mole Popso.