HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 99472Erstellt: 26. Oktober 2026
(17beta)-3-Oxoandrost-4-ene-17-carboxylic acid
Progesterone Carboxylic Acid · AD-17-Carboxylic acid · 3-KETO-4-ETIOCHOLENIC ACID · 3-Oxo-4-androstene-17β-carboxylic acid · AD-Acid · AL 3793 · l552.803 · CC 14837
https://huagongshe.com/de/chemical/99472
Identifikatoren & physikalische Daten
| CAS No. | 302-97-6 |
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| Summenformel | C20H28O3 |
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| Durchschnittliche Molmasse | 316,4 g/mol |
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| Monoisotopische Masse | 316,20384476 g/mol |
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| SMILES | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O |
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| InChIKey | YQACAXHKQZCEOI-UDCWSGSHSA-N |
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| PubChem CID | 99472 |
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| ChEMBL | CHEMBL3185181 |
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| EC No. | 414-990-0 |
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| DTXSID | DTXSID0057706 |
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Chemische & physikalische Eigenschaften
| XLogP | 3,7 |
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| Polarare Oberfläche (TPSA) | 54,4 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 3 |
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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 | 592 |
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| Schmelzpunkt | 260 °C(Solv: acetone (67-64-1)hexane (110-54-3)) |
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| Siedepunkt | 483.9±45.0 °C(Predicted) |
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| Dichte | 1.17±0.1 g/cm3(Predicted) |
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| Löslichkeit | Chloroform (Slightly), Ethanol (Slightly, Sonicated), Methanol (Slightly) |
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| Aggregatzustand | Solid |
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| pKa (Säurekonstante) | 4.81±0.60(Predicted) |
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| Farbe | White to Off-White |
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| InChI | InChI=1S/C20H28O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h11,14-17H,3-10H2,1-2H3,(H,22,23) |
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| InChIKey | YQACAXHKQZCEOI-UHFFFAOYSA-N |
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| SMILES | C1C2(C)C(CCC3C2CCC2(C)C3CCC2C(O)=O)=CC(=O)C1 |
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| CAS Datenbank | 302-97-6(CAS DataBase Reference) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH361f: Suspected of damaging fertility [Warning Reproductive toxicity]P203, P273, P280, P318, P405, and P501 (click each P-code to see the statement)H361 (75%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] |
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| Regulatorische Informationen | Status: Active Update: 22-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/28087 |
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| Hazard Classes and Categories | Repr. 2 (75%)Repr. 2 (33.3%)Hazardous to the aquatic environment (chronic) - category 4 |
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| Alarmwort | Warnung |
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| Gefahrenhinweise | Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H413 |
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