HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Butenoic acid, 3-amino-, ethyl ester, (2Z)-
(Z)-3-aminobut-2-enoate · (Z)-ETHYL 3-AMINOBUT-2-ENOATE · Ethyl (2Z)-3-amino-2-butenoate · AURORA KA-7376 · Ethyl 3-aMinocroton · 3-amino-2-hexenoate · ETHYL 3-AMINOCROTONA · Impurity of nifedipine
Identifikatoren & physikalische Daten
| CAS No. | 626-34-6 |
|---|---|
| Summenformel | C6H11NO2 |
| Durchschnittliche Molmasse | 129,16 g/mol |
| SMILES | CCOC(=O)/C=C(/C)N |
| InChIKey | YPMPTULBFPFSEQ-PLNGDYQASA-N |
| PubChem CID | 643756 |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 129 |
| Schmelzpunkt | 33-35 °C (lit.) |
| Siedepunkt | 210-215 °C (lit.) |
| Dichte | 1.022 g/mL at 25 °C (lit.) |
| Brechungsindex | 1.4990 |
| Flammpunkt | 207 °F |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| pKa (Säurekonstante) | 5.32±0.70(Predicted) |
| Löslichkeit | Soluble in water (26 g/L) (25°C). |
| BRN | 471284 |
| InChI | InChI=1S/C6H11NO2/c1-3-9-6(8)4-5(2)7/h4H,3,7H2,1-2H3/b5-4- |
| InChIKey | YPMPTULBFPFSEQ-PLNGDYQASA-N |
| SMILES | C(OCC)(=O)/C=C(\N)/C |
| LogP (Verteilungskoeffizient) | 0.390 (est) |
| CAS Datenbank | 626-34-6(CAS DataBase Reference) |
Sicherheit & Vorschriften
| Regulatorische Informationen | 2-Butenoic acid, 3-amino-, ethyl ester, (2Z)-: Does not have an individual approval but may be used under an appropriate group standard |
|---|---|
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3263 8/PG 2 |
| Zollcode | 29224999 |
| R-Sätze (R) | 34-36/37 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 26-27-28-36/37/39-45 |
| Gefahrenklasse | 8Eye Dam. 1Skin Corr. 1BSTOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
Ethyl 3-aminocrotonate, is used as an intermediate in organic synthesis. It is also used as an active ingredient in pharmaceutical synthesis and feed auxiliary agent. It is also used as an active pharmaceutical intermediate.