N-tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid (HCID 81831)

Überblick

N-tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid is a Good's buffer substance, pKa = 7.5 at 20 C. It is a member of ethanolamines, an amino sulfonic acid and a TES. It is functionally related to a taurine. It is a tautomer of a N-tris(hydroxymethyl)methyl-2-ammonioethanesulfonate.

Namen und Bezeichner

Bevorzugter Name: N-tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid
IUPAC: 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonic acid
Lokaler Name: 2-(Tris(hydroxymethyl)methylamino)ethan-1-sulfonsure
Englischer Name: N-Tris(hydroxymethyl)methyl-2-aminoethanesulfonic Acid
Summenformel: C6H15NO6S
Molmasse: 229.25

Namen und Synonyme

7365-44-8N-Tris(hydroxymethyl)methyl-2-aminoethanesulfonic acidCHEBI:44356ethanesulfonic acid, 2-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]-L173DK6289Ethanesulfonic acid, 2-((2-hydroxy-1,1-bis(hydroxymethyl)ethyl)amino)-2-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]ethanesulfonic acid2-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino}ethanesulfonic acidN-Tris[hydroxymethyl]methyl-2-aminoethanesulfonic acid2-((2-hydroxy-1,1-bis(hydroxymethyl)ethyl)amino)ethanesulfonic acid2-[(2-Hydroxy-1,1-bis(hydroxymethyl)ethyl)amino]ethanesulfonic acidRefChem:831204

Weitere Namen anzeigen

TES,2-[(2-Hydroxy-1,1-bis(hydroxymethyl)ethyl)amino]ethanesulfonic acid, N-[Tris(hydroxymethyl)methyl]-2-aminoethanesulfonic acid, TES free acidTESSC05353TESS-2Tris TES8-Fluoro-1OmniPur TES

230-906-3TESTES bufferMFCD00007532N-tri(hydroxymethyl)methyltaurineC6H15NO6S2-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-ETHANESULFONIC ACID2-[Tris(hydroxymethyl)methylamino]-1-ethanesulfonic acid

Datenbank-Bezeichner

CAS: 7365-44-8
PubChem CID: 81831
DTXSID: DTXSID3064643
ChEBI: CHEBI:44356
UNII: L173DK6289
EC Number: 230-906-3
Nikkaji: J23.382J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -5,8
Polarare Oberfläche (TPSA): 135 Å²
H-Brücken-Donoren: 5
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 7
Schwere Atome: 14
Formalladung: 0
Komplexität: 233

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Uses -> Biological Buffers

DrugsPharmaceuticals -> Listed in ZINC15

Physical DescriptionSolid; [Merck Index] White odorless crystalline powder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 225 °C · ~225 °C (dec.)
Dichte: 1.26 · 1.260 (estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: 2 O: · H2O: 1 M at 20 °C, clear, colorless
Aggregatzustand: Crystalline Powder
Farbe: White
Geruch (Odor): Odorless
PH: 3.5 · 3.5-5.0 (25℃, 1M in H2O)
pka: 7.5 · 7.5(at 25℃)
Wasserlöslichkeit: SOLUBLE
Merck: 14 · 14,9176
BRN: 1957061 · 1957061
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
SMILES: [S](=O)(=O)([O-])CC[N+H2]C(CO)(CO)CO
CAS Datenbank: 7365 · 7365-44-8(CAS DataBase Reference)
EPA chemische Informationen: 2 · Ethanesulfonic acid, 2-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]- (7365-44-8)
Absorption: 0.045 at · ≤0.045 at 280 in H2O at 1M≤0.055 at 260 in H2O at 1M

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 88.9% (24 of 27) of all reports.

Warning

H315 (11.1%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 27 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Ethanesulfonic acid, 2-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]-

Ethanesulfonic acid, 2-2-hydroxy-1,1-bis(hydroxymethyl)ethylamino-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (11.1%)

Sicherheitsdaten

wgk: 1
tsca: TSCA listed
hs_code: 29221980
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-36-26
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

UsesUsed as a biological buffer; [Merck Index]

General Manufacturing InformationEthanesulfonic acid, 2-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]-: ACTIVE

Anwendungen · 2 Einträge

VerwendenA structural analog to Tris buffer.

VerwendenN-Tris(hydroxymethyl)methyl-2-aminoethanesulfonic Acid (TES) probably exists in solution as a zwitterion. Because the pKa is 7.4 (physiological pH) this buffer has considerable potential for a variety of biological applications. A buffer using TES free acid can be prepared by titrating the free acid (sc-206102) with sodium hydroxide to the desired pH, using about a half-equivalent of NaOH. Alternatively, solutions of equimolar TES free acid and TES sodium (sc-264384) can be mixed to attain a buffer of the desired pH. It has been shown to be toxic in vitro, but this toxicity may be due to its ability to form metal chelate complexes that are toxic for cells. TES is a commonly used biological buffering agent.