HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Alphaxalone
ALPHAXALONE · gr2/234 · Alfadione · ALFAXALONE · Alphaxolone · ALFAXALONE USP/EP/BP · 5A-pregnan-3A-ol-11,20-dione · 5α-Pregnan-3α-ol-11,20-dione
Identifikatoren & physikalische Daten
| CAS No. | 23930-19-0 |
|---|---|
| Summenformel | C21H32O3 |
| Durchschnittliche Molmasse | 332,5 g/mol |
| Monoisotopische Masse | 332,23514488 g/mol |
| SMILES | CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C |
| InChIKey | DUHUCHOQIDJXAT-OLVMNOGESA-N |
| PubChem CID | 104845 |
| ChEMBL | CHEMBL190279 |
| ChEBI | CHEBI:34531 |
| EC No. | 636-625-6 |
| DTXSID | DTXSID9022576 |
Chemische & physikalische Eigenschaften
| XLogP | 3,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 54,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 24 |
| Formalladung | 0 |
| Komplexität | 569 |
| Arzneimittel | DEA Schedule IV Controlled Substance -> DepressantsPharmaceuticals -> Synthetic Cannabinoids or Psychoactive CompoundsPharmaceuticals -> Listed in ZINC15 |
| Animal Drugs | FDA approved animal drugs -> Active ingredientPharmaceuticals -> UK Veterinary Medicines Directorate List |
| Collision Cross Section | 186.71 Ų [M+K]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Schmelzpunkt | 172-174° |
| Siedepunkt | 409.59°C (rough estimate) |
| Dichte | 1.0834 (rough estimate) |
| Brechungsindex | 1.5192 (estimate) |
| Lagerbedingungen | Store at RT |
| Löslichkeit | chloroform: ≥5 mg/mL, clear, colorless |
| Aggregatzustand | powder |
| pKa (Säurekonstante) | 15.05±0.70(Predicted) |
| Farbe | white |
| InChI | InChI=1/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/s3 |
| InChIKey | DUHUCHOQIDJXAT-YYJIQYHHNA-N |
| SMILES | [C@]12([H])C(=O)C[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CC[C@@]1([H])C[C@H](O)CC[C@]21C)C(=O)C |&1:0,5,7,10,12,16,19,23,r| |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | DEA schedule IV controlled substanceAlfaxalone: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Acute Tox. 3 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| RTECS-Nr. | TU4157800 |
| R-Sätze (R) | 22 |
| Toxizität | LD50 i.v. in mice: 43 mg/kg (Al-Khawashki) |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 22-36 |
Anwendungen & Verwendung
Verwenden
Anesthetic;nociception blocker