2-(アセチルチオ)-N,N,N-トリメチルエタンアミニウム·クロリド

Acetylthiocholine Chloride

HCID 22411CAS 6050-81-3

基本情報

標準SMILES
CC(=O)SCC[N+](C)(C)C.[Cl-]
InChIKey
GZYVLKKMMDFCKR-UHFFFAOYSA-M
分子式
C7H16ClNOS
平均分子量
197.73 g/mol
単同位体質量
197.06411281

名称と識別子

優先名称
Acetylthiocholine Chloride
IUPAC
2-acetylsulfanylethyl(trimethyl)azanium chloride
現地名
2-(アセチルチオ)-N,N,N-トリメチルエタンアミニウム·クロリド
英語名
Acetylthiocholine chloride
分子式
C7H16ClNOS
分子量
197.72

名称と別名

Acetylthiocholine chloride6050-81-3EINECS 227-953-7AMMONIUM, (2-MERCAPTOETHYL)TRIMETHYL-, CHLORIDE, ACETATEs-Acetylthiocholine chlorideRefChem:109202GZYVLKKMMDFCKR-UHFFFAOYSA-M2-(Acetylthio)-N,N,N-trimethylethanaminium chloride[2-(acetylsulfanyl)ethyl]trimethylazanium chloride2-Acetylthioethyltrimethylammonium chlorideMFCD00038727(2-Mercaptoethyl)trimethylammonium chloride acetate
名称をさらに表示
アセチルチオコリン·クロリドS-アセチルチオコリンクロリドN-[2-(アセチルチオ)エチル]トリメチルアミニウム·クロリド2-(アセチルチオ)-N,N,N-トリメチルエタンアミニウム·クロリド[2-(アセチルチオ)エチル]トリメチルアンモニウムクロリドアセチルチオコリンクロリドTHIOCHOLINE CHLORIDE ACETATEACETYLTHIOCHOLINE CHLORIDE,99%-N,N,N-trimethylethanaminium chloride[2-(ACETYLTHIO)ETHYL]TRIMETHYLAMMONIUM CHLORIDE2-acetylsulfanylethyl(trimethyl)azanium chlorideN-[2-(Acetylthio)ethyl]trimethylaminium·chloride(2-acetylthio)-n,n,n-trimethylethanaminumchloride2-ethanoylsulfanylethyl(trimethyl)azanium chloride
C7H16ClNOSEthanaminium, 2-(acetylthio)-N,N,N-trimethyl-, chloride(2-Acetylthio)-N,N,N-trimethylethanaminum chloride2-acetylsulfanylethyl(trimethyl)azanium;chloride2-acetylsulfanylethyl(trimethyl)azanium,chlorideMLS001056723orb2940632SCHEMBL1276372

データベース識別子

CAS
6050-81-3
PubChem CID
22411
DTXSID
DTXSID90975910
ChEMBL
CHEMBL1256181
EC Number
227-953-7

物性

構造計算による物性

極性表面積
42.4 Ų
水素結合供与体数
0
水素結合受容体数
3
回転可能結合数
4
重原子数
11

実験および物理化学的性質

Solubility29.4 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

融点
199 · 199-201°C
貯蔵温度
-20 °C · -20°C
溶解性
DMSO(微量)、水(微量、加熱、超音波処理)
外見
粉
色
ホワイトからオフホワイト
水溶解度
100 mg/mL, · water: 100mg/mL, clear to slightly hazy, colorless

化学的性質

化学的特性white powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesEye Dam. 1 (100%)

安全データ

wgk
3
rtecs
BR6954000
hs_code
29309070
risk_code
36/37/38-41
hazard_code
Xi
safety_code
26-36-39

化学と産業

応用分野

使用Acetylthiocholine chloride has been used to determine the acetylcholine esterase activity of semen exosomes (SE). It has also been used as a substrate for acetylcholine esterase in microcalorimetric study of its kinetic parameters.

調製方法 · 1 件

純化方法The chloride can be purified in the same way as the bromide, and it can be prepared from the iodide. A few milligrams dissolved in H2O can be purified by applying onto a Dowex-1 Cl-resin column (prepared by washing with N HCl followed by CO3 -free H2O until the pH is 5.8). After equilibration for 10minutes, elution is started with CO3 -free distilled H2O, and 3mL fractions are collected and their OD values at 229nm are measured. The fractions with appreciable absorption are pooled and lyophilised at 0-5o. Note that at higher temperatures decomposition of the ester is appreciable; hydrolysis is appreciable at pH >10.5/20o. The residue is dried in vacuo over P2O5, checked for traces of iodine (add conc H2SO4 and heat, violet vapours are released), and recrystallise it from propan-1-ol. [Gal & Roth Clin Chim Acta 2 316 1957, Beilstein 4 IV 1585.]

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