HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 31402Erstellt: 26. Oktober 2026
Pregnanolone
5β-Pregnan-3α-ol-20-one · SKF 6455 · Kabi2213 · NSC 82867 · Kabi 2213 · Kabi-2213 · ELTANOLONE · PREGNANOLONE
https://huagongshe.com/de/chemical/31402
Identifikatoren & physikalische Daten
| CAS No. | 128-20-1 |
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| Summenformel | C21H34O2 |
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| Durchschnittliche Molmasse | 318,5 g/mol |
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| Monoisotopische Masse | 318,25588033 g/mol |
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| SMILES | CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
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| InChIKey | AURFZBICLPNKBZ-YZRLXODZSA-N |
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| PubChem CID | 31402 |
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| ChEMBL | CHEMBL210952 |
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| ChEBI | CHEBI:1712 |
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| EC No. | 634-188-6 |
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| DTXSID | DTXSID1046342 |
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Chemische & physikalische Eigenschaften
| XLogP | 4,9 |
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| Polarare Oberfläche (TPSA) | 37,3 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 2 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 23 |
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| Formalladung | 0 |
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| Komplexität | 500 |
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| Lipide | Lipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203] |
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| Endocrine Disruptors | Potential endocrine disrupting compound |
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| Schmelzpunkt | 149°C |
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| Siedepunkt | 397.64°C (rough estimate) |
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| Dichte | 1.0234 (rough estimate) |
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| Brechungsindex | 1.5344 (estimate) |
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| Lagerbedingungen | Store at RT |
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| Löslichkeit | Chloroform (Slightly), Ethanol (Slightly), Methanol (Slightly)8mg/L(room temperature) |
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| pKa (Säurekonstante) | 15.12±0.70(Predicted) |
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| Aggregatzustand | Solid |
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| Farbe | White to Off-White |
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| Biologische Quelle | synthetic (organic) |
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| InChI | 1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3 |
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| InChIKey | AURFZBICLPNKBZ-UHFFFAOYSA-N |
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| SMILES | [H]C12CCC3C4CCC(C(C)=O)C4(C)CCC3C1(C)CC[C@H](O)C2 |
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| NIST chemische Informationen | 3Alpha-hydroxy-5beta-pregnan-20-one(128-20-1) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH351 (100%): Suspected of causing cancer [Warning Carcinogenicity]P203, P280, P318, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. |
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| Hazard Classes and Categories | Carc. 2 (100%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| RTECS-Nr. | TU4384000 |
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| R-Sätze (R) | 40 |
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| Toxizität | LD50 in mice, rats (mg/kg): 66 ± 10, 27.5 ± 2.4 i.v. (Gyermek) |
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| Gefahrensymbole | Xn |
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| Sicherheitshinweise (S) | 22-36 |
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| Lagerklasse | 11 - Combustible Solids |
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| Gefahrenklasse | Carc. 2 |
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