HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Benzyl 4-oxopiperidine-1-carboxylate
BENZYL 4-OXOPIPERIDINE-1-CARBOXYLATE · N-BENZYLOXYCARBONYL-4-PIPERIDONE · N-CBZ-4-PIPERIDONE · 1-CBZ-4-piperidinone · 1-Z-4-PIPERIDONE · BENZYL 4-OXO-1-PIPERIDINECARBOXYLATE · Cbz-4-piperidone · 1-N-CBZ-4-PIPERIDONE
Identifikatoren & physikalische Daten
| CAS No. | 19099-93-5 |
|---|---|
| Summenformel | C13H15NO3 |
| Durchschnittliche Molmasse | 233,26 g/mol |
| Monoisotopische Masse | 233,10519334 g/mol |
| SMILES | O=C1CCN(C(=O)OCc2ccccc2)CC1 |
| InChIKey | VZOVOHRDLOYBJX-UHFFFAOYSA-N |
| PubChem CID | 643496 |
| EC No. | 606-227-7 |
| DTXSID | DTXSID50349198 |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 274 |
| Arzneimittel | DEA NFLIS-Drug Category -> New Drug |
| Schmelzpunkt | 38-41°C |
| Siedepunkt | 114-140 °C/0.25 mmHg (lit.) |
| Dichte | 1.172 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.542(lit.) |
| Flammpunkt | >110 °C |
| Lagerbedingungen | Sealed in dry,2-8°C |
| Löslichkeit | Chloroform, Dichloromethane, Ethyl Acetate, Methanol |
| pKa (Säurekonstante) | -1.63±0.20(Predicted) |
| Aggregatzustand | Solid or Lliquid |
| Wichte | 1.185 |
| Farbe | White to pale yellow |
| BRN | 1533716 |
| InChI | InChI=1S/C13H15NO3/c15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5H,6-10H2 |
| InChIKey | VZOVOHRDLOYBJX-UHFFFAOYSA-N |
| SMILES | N1(C(OCC2=CC=CC=C2)=O)CCC(=O)CC1 |
| CAS Datenbank | 19099-93-5(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (81.2%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (81.2%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29333990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 23-24/25-36-26-37/39 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Acute Tox. 4 OralAquatic Chronic 3 |
Anwendungen & Verwendung
Verwenden
Protected piperidinone that can undergo interesting synthetic transformations including the Knoevenagel reaction,1 hetero-Diels-Alder reactions,2 and reactions to form N-(4-piperidinyl)oxindoles.3