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(Propylcarbonylthioethyl)-trimethylammoniumiodid
BUTYRYLTHIOCHOLINE IODIDE · thiochoL · S-ButyryL · ine iodide · S-Iodinated Thiocholine · S-BUTYRYLTHIOCHOLINE IODIDE · N-BUTYRYLTHIOCHOLINE IODIDE · S-N-BUTYRYLTHIOCHOLINE IODIDE
Identifikatoren & physikalische Daten
| CAS No. | 1866-16-6 |
|---|---|
| Summenformel | C9H20INOS |
| Durchschnittliche Molmasse | 317,23 g/mol |
| Monoisotopische Masse | 317,03103326 g/mol |
| SMILES | CCCC(=O)SCC[N+](C)(C)C.[I-] |
| InChIKey | WEQAAFZDJROSBF-UHFFFAOYSA-M |
| PubChem CID | 74630 |
| ChEMBL | CHEMBL148530 |
| EC No. | 217-475-7 |
| DTXSID | DTXSID10883765 |
| Lokaler Name | (Propylcarbonylthioethyl)-trimethylammoniumiodid |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 42,4 |
|---|---|
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 140 |
| Schmelzpunkt | 171-174 °C(lit.) |
| Dichte | 1.3969 (estimate) |
| Lagerbedingungen | -20°C |
| Aggregatzustand | Crystals or Crystalline Powder |
| Farbe | White |
| Löslichkeit | almost transparency |
| BRN | 3729509 |
| InChI | InChI=1S/C9H20NOS.HI/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H31H/q+1/p-1 |
| InChIKey | WEQAAFZDJROSBF-UHFFFAOYSA-M |
| SMILES | C(CSC(=O)CCC)[N+](C)(C)C.[I-] |
| CAS Datenbank | 1866-16-6(CAS DataBase Reference) |
| EPA chemische Informationen | Ethanaminium, N,N,N-trimethyl-2-[(1-oxobutyl)thio]-, iodide (1866-16-6) |
| Absorption | ≤0.20 at 405nm (Free mercaptan1 cm) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): 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 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Ethanaminium, N,N,N-trimethyl-2-(1-oxobutyl)thio-, iodide: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| F | 1-8-10-13 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29309090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
S-Butyrylthiocholine Iodide is a chromogenic substrate for AChE(cholinesterases) and BChE(cholinesterases). Cleavage is measured colorimetrically at 405 nm.