HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Methyl-3-aminocrotonat
(Z)-Methyl 3-aMinobut-2-enoate · Methyl (Z)-3-Aminobut-2-enoate · 3-Aminocrotonate · methyl (E)-3-aminobut-2-enoate · 3-Amino-but-2-enoic acid methyl ester · 2-Butenoic acid, 3-amino-, methyl ester · PALO-012 · Nifedipine-4
Identifikatoren & physikalische Daten
| CAS No. | 14205-39-1 |
|---|---|
| Summenformel | C5H9NO2 |
| Durchschnittliche Molmasse | 115,13 g/mol |
| Monoisotopische Masse | 115,06332853 g/mol |
| SMILES | COC(=O)C=C(C)N |
| InChIKey | XKORCTIIRYKLLG-UHFFFAOYSA-N |
| PubChem CID | 84253 |
| ChEMBL | CHEMBL3560468 |
| DTXSID | DTXSID7051715 |
| Lokaler Name | Methyl-3-aminocrotonat |
Chemische & physikalische Eigenschaften
| XLogP | 0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 118 |
| Schmelzpunkt | 81-83 °C(lit.) |
| Siedepunkt | 112°C 42mm |
| Dichte | 1.1808 (rough estimate) |
| Dampfdruck | 2.79-2.853hPa at 25℃ |
| Brechungsindex | 1.4538 (estimate) |
| Flammpunkt | 91 °C |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,2-8°C |
| Löslichkeit | 18g/linsoluble |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 5.27±0.70(Predicted) |
| Farbe | White to slightly yellow |
| pH | 8-9 (18g/l, H2O, 20℃) |
| BRN | 956592 |
| InChI | 1S/C5H9NO2/c1-4(6)3-5(7)8-2/h3H,6H2,1-2H3/b4-3+ |
| InChIKey | XKORCTIIRYKLLG-ONEGZZNKSA-N |
| SMILES | COC(=O)\C=C(\C)N |
| LogP (Verteilungskoeffizient) | -0.27 at 25℃ |
| CAS Datenbank | 14205-39-1(CAS DataBase Reference) |
| EPA chemische Informationen | 2-Butenoic acid, 3-amino-, methyl ester (14205-39-1) |
Sicherheit & Vorschriften
| Regulatorische Informationen | Chemical: 2-Butenoic acid, 3-amino-, methyl ester2-Butenoic acid, 3-amino-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard |
|---|---|
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29224995 |
| RTECS-Nr. | EM9092500 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 37/39-26-24/25 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralEye Dam. 1Skin Sens. 1 |
Anwendungen & Verwendung
Verwenden
Methyl 3-aminocrotonate is used as intermediate for the syntheses of pharmaceuticals (e.g. 1,4-dihydropyridine derivatives) as well as for the manufacture of stabilizers and plastics. Product Data Sheet
Herstellung & Synthese
synthetische
3-Aminocrotonate Esters, e.g., methyl 3- aminocrotonate [14205-39-1] (3-amino-2-butenoic acid, methyl ester) can be prepared by treatment of acetoacetates with aqueous ammonia. They are mainly used in the production of a series of the dihydropyridine-type calcium antagonists.