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Chinuclidin
ABCO · 1-AZABICYCLO[2.2.2]OCTANE · 4-Azabicyclo[2.2.2]octane · Chinuclidin · QUINUCLIDINE · JACS-100-76-5 · Quinuclidine >Quinuclidine, 97+% · 1,4-ethanopiperidine
Identifikatoren & physikalische Daten
| CAS No. | 100-76-5 |
|---|---|
| Summenformel | C7H13N |
| Durchschnittliche Molmasse | 111,18 g/mol |
| Monoisotopische Masse | 111,10479942 g/mol |
| SMILES | C1CN2CCC1CC2 |
| InChIKey | SBYHFKPVCBCYGV-UHFFFAOYSA-N |
| PubChem CID | 7527 |
| ChEMBL | CHEMBL1209648 |
| ChEBI | CHEBI:38420 |
| EC No. | 202-887-1 |
| DTXSID | DTXSID2057607 |
| Lokaler Name | Chinuclidin |
Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 3,2 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 71,4 |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| Schmelzpunkt | 157-160 °C (lit.) |
| Siedepunkt | 198.35°C (rough estimate) |
| Dichte | 0.8928 (rough estimate) |
| Dampfdruck | 1.5 mm Hg ( 20 °C) |
| Brechungsindex | 1.4500 (estimate) |
| Lagerbedingungen | 2-8°C, stored under nitrogen |
| Löslichkeit | H2O: very slightly solubleSoluble in alcohol, diethyl ether, water and organic solvents. |
| pKa (Säurekonstante) | 10.87±0.33(Predicted) |
| Aggregatzustand | powder to crystal |
| Farbe | White to Light yellow |
| Merck | 14,8081 |
| BRN | 103111 |
| InChI | 1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2 |
| InChIKey | SBYHFKPVCBCYGV-UHFFFAOYSA-N |
| SMILES | C1CN2CCC1CC2 |
| CAS Datenbank | 100-76-5(CAS DataBase Reference) |
| EPA chemische Informationen | 1-Azabicyclo[2.2.2]octane (100-76-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (97.8%): Toxic if swallowed [Danger Acute toxicity, oral]P262, P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P354+P338, P316, P317, P321, P330, P332+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1-Azabicyclo[2.2.2]octane |
| Hazard Classes and Categories | Acute Tox. 3 (97.8%) |
| F | 2-10 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2811 6.1/PG 2 |
| Zollcode | 2933.39.9200 |
| RTECS-Nr. | CL5594625 |
| R-Sätze (R) | 24/25-38-41 |
| Gefahrensymbole | T |
| Sicherheitshinweise (S) | 26-36/37/39-45 |
| Gefahrenklasse | 8Acute Tox. 2 DermalAcute Tox. 3 OralEye Dam. 1Skin Irrit. 2 |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
Anwendungen & Verwendung
Verwenden
Quinuclidine acts as a catalyst, a chemical building block and is used in organic synthesis. It is employed to prepare quinine and alkaloids. It finds application as a ligand, which is useful in the studies of OsO4-catalyzed dihydroxylation of olefins. It plays an important role in the formation of onium salts used testing of PAC-antagonist activity.