sodium 2-[bis(2-hydroxyethyl)amino]ethane-1-sulfonate

• ChemBase ID: 103608
• Molecular Formular: C6H14NNaO5S
• Molecular Mass: 235.23383
• Monoisotopic Mass: 235.04903783
• SMILES: [Na+].OCCN(CCO)CCS(=O)(=O)[O-]
• Canonical SMILES: OCCN(CCS(=O)(=O)[O-])CCO.[Na+]
• InChI: InChI=1S/C6H15NO5S.Na/c8-4-1-7(2-5-9)3-6-13(10,11)12;/h8-9H,1-6H2,(H,10,11,12);/q;+1/p-1
• InChIKey: CFQLQLSIZOWFNV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[bis(2-hydroxyethyl)amino]ethane-1-sulfonate
• IUPAC Traditional name: sodium 2-[bis(2-hydroxyethyl)amino]ethanesulfonate; potassium C6H14NO5S
• Synonyms: BES sodium salt; N,N-Bis(2-hydroxyethyl)-2-aminoethanesulfonic acid sodium salt; BES; N,N-双(2-羟乙基)-2-氨基乙磺酸 钠盐; BES 钠盐

Database IDs

• CAS Number: 66992-27-6
• MDL Number: MFCD00067425
• PubChem SID: 162090408; 24891416; 24848912
• PubChem CID: 23671640

CALCULATED PROPERTIES

• Acid pKa: -1.5125912
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.6491382
• LogD (pH = 7.4): -3.7553413
• Log P: -3.6475544
• Molar Refractivity: 46.1373 cm^3
• Polarizability: 19.245398 Å^3
• Polar Surface Area: 100.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.35 g/mL, clear, colorless
• pKa: 7.1 (Free acid); 7.1 (Free acid) (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% (T)
• Impurities: ≤1% water
• pH Range: 6.4 - 7.8
• Useful pH Range: 6.4 - 7.8
• Empirical Formula (Hill Notation): C6H14NNaO5S

DETAILS

MP Biomedicals - 02152446

Sodium Salt