HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-(4-Chlorophenyl)-2-pyrrolidinone
Baclofen Related CoMpound A · Baclofen Impurity I · Baclofen EP Impurity A · Baclofen impurity A CRS · Baclofen impurity A (B0200050) · Baclofen USP Related Compound A · 4-(4-Chlorophenyl)-2-pyrrodinone · 4-(4-Chlorophenyl)-2-pyrrolidinone
Identifikatoren & physikalische Daten
| CAS No. | 22518-27-0 |
|---|---|
| Summenformel | C10H10ClNO |
| Durchschnittliche Molmasse | 195,64 g/mol |
| SMILES | O=C1CC(c2ccc(Cl)cc2)CN1 |
| InChIKey | OVRPDYOZYMCTAK-UHFFFAOYSA-N |
| PubChem CID | 185490 |
| ChEMBL | CHEMBL26683 |
| EC No. | 689-964-7 |
| DTXSID | DTXSID10945175 |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 29,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 199 |
| Schmelzpunkt | 115-117°C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Ethanol (Slightly), Methanol (Slightly) |
| Aggregatzustand | powder |
| Farbe | White |
| Hauptanwendungen | pharmaceutical (small molecule) |
| InChI | 1S/C10H10ClNO/c11-9-3-1-7(2-4-9)8-5-10(13)12-6-8/h1-4,8H,5-6H2,(H,12,13) |
| InChIKey | OVRPDYOZYMCTAK-UHFFFAOYSA-N |
| SMILES | Clc1ccc(cc1)C2CNC(=O)C2 |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P203, P233, P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P361+P364, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (100%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| UN-Transportnummer | UN 2811 6.1 / PGIII |
| Zollcode | 2933790002 |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Gefahrenklasse | Acute Tox. 3 Oral |
Anwendungen & Verwendung
Verwenden
4-(4-Chlorophenyl)-2-pyrrolidinone is used in the preparation of potential and selective antagonists of the α1A adrenergic receptor (1,2). It is an impurity of Baclofen (B108000), a specific GABA-B receptor agonist. Muscle relaxant (skeletal).