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Diethyl[2-[2-[(1-phenylcyclopentyl)formyloxy]ethoxy]ethyl]ammoniumdihydrogen-2-hydroxypropan-1,2,3-tricarboxylat
PENTOXYVERINE CITRATE · toclase · Gai-Less · Atomin S · Takabetan · Astomatop · loucarbate · pentoxyverine citr
![Molekülstruktur von Diethyl[2-[2-[(1-phenylcyclopentyl)formyloxy]ethoxy]ethyl]ammoniumdihydrogen-2-hydroxypropan-1,2,3-tricarboxylat](/img/chemical/90010.png)
Identifikatoren & physikalische Daten
| CAS No. | 23142-01-0 |
|---|---|
| Summenformel | C20H31NO3.C6H8O7 |
| Durchschnittliche Molmasse | 525,6 g/mol |
| Monoisotopische Masse | 525,25739645 g/mol |
| SMILES | CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O |
| InChIKey | AKJDEXBCRLOVTH-UHFFFAOYSA-N |
| PubChem CID | 90010 |
| ChEMBL | CHEMBL1256696 |
| ChEBI | CHEBI:31352 |
| EC No. | 245-449-5 |
| DTXSID | DTXSID10177717 |
| Lokaler Name | Diethyl[2-[2-[(1-phenylcyclopentyl)formyloxy]ethoxy]ethyl]ammoniumdihydrogen-2-hydroxypropan-1,2,3-tricarboxylat |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 171 |
|---|---|
| H-Brücken-Donoren | 4 |
| H-Brücken-Akzeptoren | 11 |
| Frei drehbare Bindungen | 16 |
| Schwere Atome | 37 |
| Formalladung | 0 |
| Komplexität | 583 |
| Löslichkeit | >78.8 [ug/mL] (The mean of the results at pH 7.4)H2O: soluble |
| Schmelzpunkt | 84-86C |
| Lagerbedingungen | Sealed in dry,2-8°C |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| InChIKey | AKJDEXBCRLOVTH-UHFFFAOYSA-N |
| SMILES | C1(CCCC1)(C(=O)OCCOCCN(CC)CC)C1C=CC=CC=1.C(O)(C(=O)O)(CC(=O)O)CC(=O)O |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 46.8% (36 of 77) of reports.WarningH302 (53.2%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 77 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Cyclopentanecarboxylic acid, 1-phenyl-, 2-[2-(diethylamino)ethoxy]ethyl ester, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) |
| Hazard Classes and Categories | Acute Tox. 4 (53.2%) |
| Wassergefährdungsklasse (WGK) | 3 |
| RTECS-Nr. | GY3500000 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-36 |
Anwendungen & Verwendung
Verwenden
An over-the-counter cough suppressant.