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Methyl-4-acetamido-5-chlor-o-anisat
MetoclopraMide Related CoMpound B · Metoclopramide EP Impurity B · lfn 642-23-9 · 5-CHLOROMETHOPABATE · LABOTEST-BB LT00441083 · MetoclopraMide chloride · Metoclopramide RC B (USP) · Metoclopramide BP Impurity B
Identifikatoren & physikalische Daten
| CAS No. | 4093-31-6 |
|---|---|
| Summenformel | C11H12ClNO4 |
| Durchschnittliche Molmasse | 257,67 g/mol |
| Monoisotopische Masse | 257,04548554 g/mol |
| SMILES | COC(=O)c1cc(Cl)c(NC(C)=O)cc1OC |
| InChIKey | OUEXNQRVYGYGIK-UHFFFAOYSA-N |
| PubChem CID | 77721 |
| ChEMBL | CHEMBL3561753 |
| EC No. | 223-840-1 |
| DTXSID | DTXSID6057740 |
| Lokaler Name | Methyl-4-acetamido-5-chlor-o-anisat |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 64,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 297 |
| Schmelzpunkt | 153-156 °C |
| Siedepunkt | 440.2±45.0 °C(Predicted) |
| Dichte | 1.3248 (rough estimate) |
| Brechungsindex | 1.6000 (estimate) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly)1.14g/L at 25℃ |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 13.16±0.70(Predicted) |
| Farbe | White to Off-White |
| InChI | InChI=1S/C11H12ClNO4/c1-6(14)13-9-5-10(16-2)7(4-8(9)12)11(15)17-3/h4-5H,1-3H3,(H,13,14) |
| InChIKey | OUEXNQRVYGYGIK-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1OC |
| LogP (Verteilungskoeffizient) | 1.49 at 20℃ |
| CAS Datenbank | 4093-31-6(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoic acid, 4-(acetylamino)-5-chloro-2-methoxy-, methyl ester (4093-31-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 25% (15 of 60) of reports.WarningH302 (68.3%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 60 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 13-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/22824 |
| Hazard Classes and Categories | Acute Tox. 4 (68.3%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29242990 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 24/25-36-26 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
Methyl 4-Acetylamino-5-chloro-2-methoxybenzoate is an biotransformed metabolite of Metoclopramide (M338685), an dopamine D2 receptor antagonist and antiemetic agent.