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

개요

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.

이름 및 식별자

우선 이름: N-tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid
IUPAC: 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonic acid
영어명: N-Tris(hydroxymethyl)methyl-2-aminoethanesulfonic Acid
분자식: C6H15NO6S
분자량: 229.25

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: -5.8
극성 표면적: 135 Å²
수소 결합 공여자 수: 5
수소 결합 수용자 수: 7
회전 가능 결합 수: 7
무거운 원자 수: 14
형식 전하: 0
복잡도: 233

실험 및 물리화학적 성질

Chemical ClassesOther Uses -> Biological Buffers

DrugsPharmaceuticals -> Listed in ZINC15

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

물리화학적 성질

녹는점: 225 °C · ~225 °C (dec.)
밀도: 1.26 · 1.260 (estimate)
굴절률: 1.55 · 1.5500 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 2 O: · H2O: 1 M at 20 °C, 투명, 무색
물리적 상태: 결정성 분말
색상: 하얀색
냄새: 냄새 없는
수소이온지수(pH): 3.5 · 3.5-5.0 (25℃, 1M in H2O)
산도 계수 (pKa): 7.5 · 7.5(at 25℃)
수용성: 녹는
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
EPA: 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

화학적 성질

White/clear crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Regulatory Information · 2건

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%)

안전 데이터

wgk: 1
tsca: TSCA listed
HS 번호: 29221980
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-36-26
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

UsesUsed as a biological buffer; [Merck Index]

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

응용 분야 · 2건

용도A structural analog to Tris buffer.

용도N-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.