HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Norelgestromin (USAN:INN:BAN)
(3E)-17-Deacetylnorgestimate · 18,19-Dinorpregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-, oxime, (3E,17α)-
Identifikatoren & physikalische Daten
| CAS No. | 74183-55-4 |
|---|---|
| Summenformel | C21H29NO2 |
| Durchschnittliche Molmasse | 327,5 g/mol |
| SMILES | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC |
| InChIKey | ISHXLNHNDMZNMC-VTKCIJPMSA-N |
| PubChem CID | 9568628 |
| ChEBI | CHEBI:135398 |
Chemische & physikalische Eigenschaften
| XLogP | 3,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,8 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 24 |
| Formalladung | 0 |
| Komplexität | 641 |
| Schmelzpunkt | 199-200 °C(Solv: acetonitrile (75-05-8)ethyl acetate (141-78-6)) |
| Siedepunkt | 491.9±45.0 °C(Predicted) |
| Dichte | 1.23±0.1 g/cm3(Predicted) |
| Lagerbedingungen | -20°C Freezer |
| Löslichkeit | Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly) |
| pKa (Säurekonstante) | 12.22±0.60(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
Anwendungen & Verwendung
Verwenden
E-17-Deacetylnorgestimate is a metabolite of Norgestimate. A contraceptive for birth control used by women.Note- The oxime isomerizes when: 1) Heated in any solvent or heating the crystalline form 2) Dissolved in MeOH at room temperature very quickly 3) Dissolved in acetone or CHCl3 at room temperature in a couple of hours at room temperature4) In EtOAc or EtOAc/isooctane over a couple of days at RT. It is stable in the crystalline form.