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ethyl (1S,3R,4S)-4-amino-3-(((tert-butoxy)carbonyl)amino)cyclohexane-1-carboxylate
Edoxaban Impurity 79 · Ethyl (1S,3R,4S)-4-Amino-3-[(tert-butoxycarbonyl)amino]cyclohexanecarboxylate · ethyl (1S,3R,4S)-4-amino-3-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylate · Cyclohexanecarboxylic acid, 4-amino-3-[[(1,1-dimethylethoxy)carbonyl]amino]-, ethyl ester, (1S,3R,4S)-
Identifikatoren & physikalische Daten
| CAS No. | 480449-84-1 |
|---|---|
| Summenformel | C14H26N2O4 |
| Durchschnittliche Molmasse | 286,37 g/mol |
| Monoisotopische Masse | 286,18925731 g/mol |
| SMILES | CCOC(=O)[C@H]1CC[C@H](N)[C@H](NC(=O)OC(C)(C)C)C1 |
| InChIKey | STWAQGKVYHZJCJ-GARJFASQSA-N |
| PubChem CID | 16005245 |
| EC No. | 103-683-4 |
| DTXSID | DTXSID40580997 |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 90,7 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 20 |
| Formalladung | 0 |
| Komplexität | 352 |
| Siedepunkt | 393.0±42.0 °C(Predicted) |
| Dichte | 1.09±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Store at Room Tem. |
| pKa (Säurekonstante) | 11.88±0.60(Predicted) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Alarmwort | Warnung |
| Gefahrenhinweise | Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302 |
Anwendungen & Verwendung
Verwenden
Ethyl (1S,3R,4S)-4-Amino-3-[(tert-butoxycarbonyl)amino]cyclohexanecarboxylate is an intermediate in the synthesis of Edoxaban-d6 (E555522), the isotope labelled analog of Edoxaban (E555520); an anticoagulant drug which acts as a direct factor Xa inhibitor.