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2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
Boc-Pyr-Obzl · (S)-2-Benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate · N-BOC-L-Pyroglutamic acid benzyl ester · 2-benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate · 1-(1,1-Dimethylethyl) 2-(phenylmethyl) (2S)-5-oxo-1,2-pyrrolidinedicarboxylate · PYR294 · C17H21NO5 · Boc-Pyr-Obzl-OH
Identifikatoren & physikalische Daten
| CAS No. | 113400-36-5 |
|---|---|
| Summenformel | C17H21NO5 |
| Durchschnittliche Molmasse | 319,4 g/mol |
| Monoisotopische Masse | 319,14197277 g/mol |
| SMILES | CC(C)(C)OC(=O)N1C(=O)CC[C@H]1C(=O)OCc1ccccc1 |
| InChIKey | TZNBTMCEMLXYEM-ZDUSSCGKSA-N |
| PubChem CID | 8027482 |
| ChEMBL | CHEMBL4986595 |
| EC No. | 601-251-4 |
| DTXSID | DTXSID40429019 |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 72,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 23 |
| Formalladung | 0 |
| Komplexität | 462 |
| Schmelzpunkt | 69-70 °C |
| Siedepunkt | 464.9±38.0 °C(Predicted) |
| Dichte | 1.219 |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | -4.32±0.40(Predicted) |
| Aggregatzustand | Powder |
| Farbe | White |
| InChI | InChI=1S/C17H21NO5/c1-17(2,3)23-16(21)18-13(9-10-14(18)19)15(20)22-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1 |
| InChIKey | TZNBTMCEMLXYEM-ZDUSSCGKSA-N |
| SMILES | N1(C(OC(C)(C)C)=O)C(=O)CC[C@H]1C(OCC1=CC=CC=C1)=O |
| CAS Datenbank | 113400-36-5 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%) |
| Zollcode | 2933998090 |
Anwendungen & Verwendung
Verwenden
Boc-L-pyroglutamic acid benzyl ester is an intermediate in the synthesis of Avibactam, a novel non-beta-lactam β-lactamase inhibitor used in combination with ceftazidime for the treatment of complicated intra-abdominal infections, urinary tract infections, and pneumonia.