HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Oxo-4-aza-5-androstene-17beta-carboxylic acid
4-AZA-5-ANDROSTEN-3-ONE-17-BETA-CARBOXYLIC ACID · delta-5 aza acid · Finasteride Impurity 38 · WNUUCDPRBZUXGL-UUBMZHIOSA-N · 3-Oxo-4-aza-5-andron-17B-carboxylic acid · 4-aza-5-androsten-3-oxo-17β-carboxylic acid · 3-Oxo-4-azaandrost-5-EEN-17-beta-carbonzuur · 3-Oxo-4-azaandrost-5-ene-17β-carboxylic Acid
Identifikatoren & physikalische Daten
| CAS No. | 103335-54-2 |
|---|---|
| Summenformel | C19H27NO3 |
| Durchschnittliche Molmasse | 317,4 g/mol |
| Monoisotopische Masse | 317,19909372 g/mol |
| SMILES | C[C@]12CC[C@H]3[C@@H](CC=C4NC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O |
| InChIKey | WNUUCDPRBZUXGL-UUBMZHIOSA-N |
| PubChem CID | 475447 |
| EC No. | 407-830-6 |
| DTXSID | DTXSID70893628 |
Chemische & physikalische Eigenschaften
| XLogP | 3,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 66,4 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 23 |
| Formalladung | 0 |
| Komplexität | 597 |
| Schmelzpunkt | >308℃ |
| Siedepunkt | 541.4±50.0 °C(Predicted) |
| Dichte | 1.21 |
| Löslichkeit | 1.27 in mg/100g standard fat at 20 ℃1.46mg/L |
| pKa (Säurekonstante) | 4.79±0.60(Predicted) |
| LogP (Verteilungskoeffizient) | 1.33 at 20℃ |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 3.7% (1 of 27) of reports.H413 (96.3%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]P273, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 27 reports by companies from 2 notifications to the ECHA C&L Inventory.This chemical does not meet GHS hazard criteria for 50% (2 of 4) of reports.H411 (50%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] |
|---|---|
| Regulatorische Informationen | Status: No longer Valid Update: 12-04-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/6555 |
| Hazard Classes and Categories | Aquatic Chronic 4 (96.3%)Aquatic Chronic 2 (50%) |
| UN-Transportnummer | 3077 |
| Gefahrenklasse | 9 |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Verwenden
3-Oxo-4-aza-5-androstene-17β-carboxylic Acid is an intermediate used in the synthesis of 5β-Finasteride (F342030), which is an azasteroid and 5β-isomeric impurity of Finasteride (F342000).