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(S)-1-[3-(Acetylthio)-2-methyl-1-oxopropyl]-L-prolin
S-Acetylcaptopril · Acetylcaptopril · Captopril Impurity 10 · Captopril EP Impurity J · (2S)-1-(3-Acetylthio-2-methyl- · Captopril?-?Impurity?J?(EP/BP) · Captopril impurity J (Y0001450) · D-(S)-3-Acetylthio-2-Methyl-L-proline
![Molekülstruktur von (S)-1-[3-(Acetylthio)-2-methyl-1-oxopropyl]-L-prolin](/img/chemical/689016.png)
Identifikatoren & physikalische Daten
| CAS No. | 64838-55-7 |
|---|---|
| Summenformel | C11H17NO4S |
| Durchschnittliche Molmasse | 259,32 g/mol |
| Monoisotopische Masse | 259,0878292 g/mol |
| SMILES | CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O |
| InChIKey | ZNQRGUYIKSRYCI-APPZFPTMSA-N |
| PubChem CID | 689016 |
| EC No. | 265-250-7 |
| Lokaler Name | (S)-1-[3-(Acetylthio)-2-methyl-1-oxopropyl]-L-prolin |
Chemische & physikalische Eigenschaften
| XLogP | 0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 100 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 331 |
| Schmelzpunkt | 76-82 °C(lit.) |
| Siedepunkt | 464.8±40.0 °C(Predicted) |
| Dichte | 1.291±0.06 g/cm3(Predicted) |
| Brechungsindex | -160 ° (C=1, MeOH) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| pKa (Säurekonstante) | 3.56±0.20(Predicted) |
| Farbe | White |
| Hauptanwendungen | pharmaceutical (small molecule) |
| InChI | 1S/C11H17NO4S/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)/p-1/t7-,9+/m1/s1 |
| InChIKey | ZNQRGUYIKSRYCI-APPZFPTMSA-M |
| SMILES | S(C[C@@H](C)C(=O)N1[C@@H](CCC1)C(=O)[O-])C(=O)C |
| CAS Datenbank | 64838-55-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH317 (19.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]H319 (80.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H360 (12.8%): May damage fertility or the unborn child [Danger Reproductive toxicity]H361 (17%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]H372 (17%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]P203, P260, P261, P264, P264+P265, P270, P272, P280, P302+P352, P305+P351+P338, P318, P319, P321, P333+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 22-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18112 |
| Hazard Classes and Categories | Skin Sens. 1 (19.1%)Eye Irrit. 2 (80.9%)Repr. 2 (12.8%)Repr. 2 (17%)STOT RE 1 (17%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2933.99.9701 |
| R-Sätze (R) | 36 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25-26 |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Gefahrenklasse | Repr. 2Skin Sens. 1STOT RE 1 Oral |
Anwendungen & Verwendung
Verwenden
(2S)-1-(3-Acetylthio-2-methyl-1-oxopropyl)-L-proline is used in the preparation of captopril derivatives, used as angiotensin converting enzymes.