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

• ChemBase ID: 2112
• Molecular Formular: C6H15NO6S
• Molecular Mass: 229.2514
• Monoisotopic Mass: 229.06200821
• SMILES: OCC(CO)(CO)NCCS(=O)(=O)O
• Canonical SMILES: OCC(NCCS(=O)(=O)O)(CO)CO
• InChI: InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)
• InChIKey: JOCBASBOOFNAJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}ethane-1-sulfonic acid
• IUPAC Traditional name: TES; tes (buffer)
• Synonyms: 2-([Tris(hydroxymethyl)methyl]amino)ethane-1-sulfonic acid; 2-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Ethanesulfonic Acid; N-Tris-[hydroxymethyl]methyl-2-aminoethanesulfonic acid; TES FREE ACID; 2-[(2-Hydroxy-1,1-bis(hydroxymethyl)ethyl)amino]ethanesulfonic acid; N-[Tris(hydroxymethyl)methyl]-2-aminoethanesulfonic acid; TES free acid; TES; N-Tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid; 3-[(羟甲基)甲基胺]乙烷磺酸; 2-[[三(羟甲基)甲基]氨基]乙磺酸; N-三(羟甲基)甲基-2-氨基乙烷磺酸; TES 游离酸; Tris 乙磺酸

Database IDs

• CAS Number: 7365-44-8
• EC Number: 230-906-3
• MDL Number: MFCD00007532
• Beilstein Number: 1957061
• Merck Index: 149176
• PubChem SID: 24899960; 24900386; 24900309; 160965566; 46506869; 24889852
• PubChem CID: 81831

CALCULATED PROPERTIES

JChem

• Acid pKa: -1.526248
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -4.478894
• LogD (pH = 7.4): -4.557445
• Log P: -4.4777946
• Molar Refractivity: 47.8164 cm^3
• Polarizability: 20.069412 Å^3
• Polar Surface Area: 127.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.33
• LOG S: -0.98
• Solubility (Water): 2.40e+01 g/l

PROPERTIES

Physical Property

• Solubility: H2O: soluble1 M at 20 °C, clear, colorless
• Melting Point: ~225 °C (dec.); ca 225°C dec.
• Absorption Wavelength: λ: 260 nm Amax: 0.055; λ: 280 nm Amax: 0.045
• pKa: 7.5 (20°C); 7.5 (25°C)
• pH: 3.5-5.0 (20 °C, 1 M in H2O); 3.5-5.0 (25 °C, 1 M in H2O)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%; ≥99% (titration); ≥99.0% (calc. based on dry substance, T); ≥99.5% (calc. based on dry substance, T); ≥99.5% (titration); 98%; 99%
• Grade: Biotechnology Performance Certified
• Suitability: cell culture tested
• Ignition Residue: ≤0.1% (as SO4); ≤0.1% (as SO4) (900°C); ≤0.2% (as SO4)
• Impurities: endotoxin and bioburden, tested; Insoluble matter, passes filter test; insoluble matter, passes filter test
• Cation Traces: Al: ≤0.0005%; Al: ≤5 mg/kg; As: ≤0.0001%; As: ≤0.1 mg/kg; Ba: ≤0.0005%; Ba: ≤5 mg/kg; Bi: ≤0.0005%; Bi: ≤5 mg/kg; Ca: ≤0.001%; Ca: ≤10 mg/kg; Cd: ≤0.0005%; Cd: ≤5 mg/kg; Co: ≤0.0005%; Co: ≤5 mg/kg; Cr: ≤0.0005%; Cr: ≤5 mg/kg; Cu: ≤0.0005%; Cu: ≤5 mg/kg; Fe: ≤0.0005%; Fe: ≤5 mg/kg; heavy metals (as Pb): ≤5 ppm; K: ≤0.02%; K: ≤200 mg/kg; Li: ≤0.0005%; Li: ≤5 mg/kg; Mg: ≤0.0005%; Mg: ≤5 mg/kg; Mn: ≤0.0005%; Mn: ≤5 mg/kg; Mo: ≤0.0005%; Mo: ≤5 mg/kg; Na: ≤0.01%; Na: ≤100 mg/kg; Na: ≤200 mg/kg; Ni: ≤0.0005%; Ni: ≤5 mg/kg; Pb: ≤0.0005%; Pb: ≤5 mg/kg; Sr: ≤0.0005%; Sr: ≤5 mg/kg; Zn: ≤0.0005%; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤0.005%; chloride (Cl-): ≤2000 mg/kg; chloride (Cl-): ≤500 mg/kg; sulfate (SO42-): ≤0.005%; sulfate (SO42-): ≤50 mg/kg
• Foreign Activity: DNase, RNase, protease, none detected
• Loss on Drying: ≤0.5% loss on drying, 110 °C; ≤1% loss on drying, 110°C
• λ: 1 M in H2O
• Useful pH Range: 6.8 - 8.2; 7.0 - 8.0
• Product Line: BioUltra; BioXtra
• abs.: A1M/260, H2O ≤0.055; A1M/280, H2O ≤0.045
• Empirical Formula (Hill Notation): C6H15NO6S

DETAILS

MP Biomedicals - 02194555

Cell Culture Reagent
Free Acid
Crystalline
pKa at 25°C = 7.5
Useful pH range 6.8-8.2

MP Biomedicals - 02194853

Molecular Biology Reagent
Purity: >99%
Free Acid
pKa at 25°C = 7.5
Useful pH range 6.8-8.2

DrugBank - DB02371

Drug information: experimental

Sigma Aldrich - 93359

Other Notes
Hydrogen ion buffer for biological research1; Suitable buffer for epidermal cell growth at pH 7.4-7.9 where additional buffering capacity is required2

Sigma Aldrich - 93353

Other Notes
Biological buffer1

REFERENCES

• Biological buffer useful in pH range 7.0 - 8.0: Biochemistry, 5, 467 (1966).