HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Tert-butyl 3-oxopiperazine-1-carboxylate
TERT-BUTYL 3-OXOPIPERAZINE-1-CARBOXYLATE · Boc-Piperazinone · 1-Boc-oxopiperzine · 4-BOC-PIPERAZINONE · 1-Boc-3-oxopiperzine · N-BOC-3-OXOPIPERAZINE · 1-BOC-3-OXOPIPERAZINE · N-BOC-PIPERAZIN-3-ONE
Identifikatoren & physikalische Daten
| CAS No. | 76003-29-7 |
|---|---|
| Summenformel | C9H16N2O3 |
| Durchschnittliche Molmasse | 200,23 g/mol |
| Monoisotopische Masse | 200,11609237 g/mol |
| SMILES | CC(C)(C)OC(=O)N1CCNC(=O)C1 |
| InChIKey | FCMLWBBLOASUSO-UHFFFAOYSA-N |
| PubChem CID | 3157178 |
| EC No. | 628-604-5 |
| DTXSID | DTXSID70390102 |
Chemische & physikalische Eigenschaften
| XLogP | 0,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 58,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 245 |
| Schmelzpunkt | 156-160 °C(lit.) |
| Siedepunkt | 359.1±35.0 °C(Predicted) |
| Dichte | 1.129±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Methanol |
| pKa (Säurekonstante) | 15.01±0.20(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | White to off-white |
| InChI | InChI=1S/C9H16N2O3/c1-9(2,3)14-8(13)11-5-4-10-7(12)6-11/h4-6H2,1-3H3,(H,10,12) |
| InChIKey | FCMLWBBLOASUSO-UHFFFAOYSA-N |
| SMILES | N1(C(OC(C)(C)C)=O)CCNC(=O)C1 |
| CAS Datenbank | 76003-29-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/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)Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Boc-2-oxopiperazine is used in the synthesis of renin inhibitors. Also used in the synthesis of isoindoline inhibitors of dipeptidyl peptidases.