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Methylergometrinine
Methylergometrine EP Impurity H · Methylergometrine Maleate Ep Impurity H · Methylergometrinine (Methylergometrine EP impurity H) · Methylergometrinine DISCONTINUED. Please see M320038. · Methylergometrine Impurity 8（Methylergometrine EP Impurity H） · 6-methyl-9,10-didehydro-ergoline-8α-carboxylic acid-((S)-1-hydroxymethyl-propylamide) · Ergoline-8-carboxamide, 9,10-didehydro-N-[1-(hydroxymethyl)propyl]-6-methyl-, [8α(S)]- (9CI)
Identifikatoren & physikalische Daten
| CAS No. | 29477-88-1 |
|---|---|
| Summenformel | C20H25N3O2 |
| Durchschnittliche Molmasse | 339,4 g/mol |
| Monoisotopische Masse | 339,19467705 g/mol |
| SMILES | CC[C@@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 |
| InChIKey | UNBRKDKAWYKMIV-SUNYJGFJSA-N |
| PubChem CID | 689113 |
| ChEMBL | CHEMBL1474117 |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 68,4 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 25 |
| Formalladung | 0 |
| Komplexität | 549 |
| Siedepunkt | 638.4±55.0 °C(Predicted) |
| Dichte | 1.28±0.1 g/cm3(Predicted) |
| pKa (Säurekonstante) | 14.46±0.10(Predicted) |
Anwendungen & Verwendung
Verwenden
Methylergometrinine is an ergot alkaloid.