sodium 2-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}ethane-1-sulfonate

• ChemBase ID: 103616
• Molecular Formular: C6H14NNaO6S
• Molecular Mass: 251.23323
• Monoisotopic Mass: 251.04395245
• SMILES: [Na+].OCC(CO)(CO)NCCS(=O)(=O)[O-]
• Canonical SMILES: OCC(NCCS(=O)(=O)[O-])(CO)CO.[Na+]
• InChI: InChI=1S/C6H15NO6S.Na/c8-3-6(4-9,5-10)7-1-2-14(11,12)13;/h7-10H,1-5H2,(H,11,12,13);/q;+1/p-1
• InChIKey: GUXMFAHOYNRHBI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}ethane-1-sulfonate
• IUPAC Traditional name: sodium 2-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}ethanesulfonate; potassium 2-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}ethanesulfonate
• Synonyms: TES sodium salt; N-[Tris(hydroxymethyl)methyl]-2-aminoethanesulfonic acid sodium salt; TES; Sodium 2-((1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl)amino)ethanesulfonate; N-三(羟甲基)甲基-2-氨基乙烷磺酸 钠盐; Tris 乙磺酸 钠盐

Database IDs

• CAS Number: 70331-82-7
• MDL Number: MFCD00065482
• PubChem SID: 162102898; 24899912
• PubChem CID: 23702152

CALCULATED PROPERTIES

• Acid pKa: -1.526248
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.478894
• LogD (pH = 7.4): -4.557445
• Log P: -4.4777946
• Molar Refractivity: 46.6947 cm^3
• Polarizability: 19.951653 Å^3
• Polar Surface Area: 129.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• pKa: 7.5

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3

Product Information

• Purity: ≥99% (titration); 95+%
• Impurities: <7% water content (Karl Fischer)
• Cation Traces: Pb: <5 ppm
• pH Range: 6.8 - 8.2

DETAILS

MP Biomedicals - 02152461

Sodium Salt
Crystalline