sodium 2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonate

• ChemBase ID: 103610
• Molecular Formular: C9H19N2NaO5S
• Molecular Mass: 290.31233
• Monoisotopic Mass: 290.091237
• SMILES: [Na+].OCCN1CCN(CC1)CC(O)CS(=O)(=O)[O-]
• Canonical SMILES: OCCN1CCN(CC1)CC(CS(=O)(=O)[O-])O.[Na+]
• InChI: InChI=1S/C9H20N2O5S.Na/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);/q;+1/p-1
• InChIKey: YCLWMUYXEGEIGD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonate
• IUPAC Traditional name: potassium 2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonate; sodium 2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonate
• Synonyms: N-(2-Hydroxyethyl)piperazine-N'-(2-hydroxypropanesulfonic acid); HEPPSO; HEPPSO sodium salt; N-(2-羟乙基)哌嗪-N′-(2-羟基丙磺酸); HEPPSO 钠盐

Database IDs

• CAS Number: 89648-37-3
• MDL Number: MFCD00070006
• PubChem SID: 162102849
• PubChem CID: 23706675

CALCULATED PROPERTIES

• Acid pKa: -0.95096964
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.74228
• LogD (pH = 7.4): -3.8322093
• Log P: -3.7420354
• Molar Refractivity: 61.8576 cm^3
• Polarizability: 25.518368 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• pKa: 7.8

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• pH Range: 7.1 - 8.5

DETAILS

MP Biomedicals - 02152452

Sodium Salt