HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
8-Chlor-1-phenyl-1H-1,5-benzodiazepin-2,4(3H,5H)-dion
Demethylclobazam · Desmethylclobazam · Clofazin · Norclobazam · Einecs 244-909-2 · N-Demethylclobazam · Clobazam EP Impurity A · N-Desmethylclobazam (CRM)
Identifikatoren & physikalische Daten
| CAS No. | 22316-55-8 |
|---|---|
| Summenformel | C15H11ClN2O2 |
| Durchschnittliche Molmasse | 286,71 g/mol |
| Monoisotopische Masse | 286,05090527 g/mol |
| SMILES | O=C1CC(=O)N(c2ccccc2)c2cc(Cl)ccc2N1 |
| InChIKey | RRTVVRIFVKKTJK-UHFFFAOYSA-N |
| PubChem CID | 89657 |
| ChEMBL | CHEMBL2260842 |
| ChEBI | CHEBI:190616 |
| EC No. | 244-909-2 |
| DTXSID | DTXSID40176859 |
| Lokaler Name | 8-Chlor-1-phenyl-1H-1,5-benzodiazepin-2,4(3H,5H)-dion |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 49,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 20 |
| Formalladung | 0 |
| Komplexität | 395 |
| Collision Cross Section | 161.7 Ų [M+H]+ [CCS Type: TWMethod: Major Mix IMS/Tof Calibration Kit (Waters)] |
| Schmelzpunkt | >239°C (dec.) |
| Siedepunkt | 601.8±55.0 °C(Predicted) |
| Dichte | 1.363±0.06 g/cm3(Predicted) |
| Flammpunkt | 2℃ |
| Lagerbedingungen | Controlled Substance, -20°C Freezer |
| Löslichkeit | Acetonitrile (Soluble) |
| pKa (Säurekonstante) | 7.57±0.20(Predicted) |
| Aggregatzustand | A neat solid |
| Hauptanwendungen | clinical testing |
| InChI | 1S/C15H11ClN2O2/c16-10-6-7-12-13(8-10)18(11-4-2-1-3-5-11)15(20)9-14(19)17-12/h1-8H,9H2,(H,17,19) |
| InChIKey | RRTVVRIFVKKTJK-UHFFFAOYSA-N |
| SMILES | O=C(C1)N(C2=CC=CC=C2)C3=C(C=CC(Cl)=C3)NC1=O |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH317 (84.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P271, P272, P280, P302+P352, P304+P340, P319, P321, P333+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 09-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19891 |
| Hazard Classes and Categories | Skin Sens. 1 (84.4%) |
| Wassergefährdungsklasse (WGK) | 2 |
| UN-Transportnummer | UN 1648 3 / PGII |
| R-Sätze (R) | 11-20/21/22-36 |
| Toxizität | mouse,LD50,oral,> 2583mg/kg (2583mg/kg),United States Patent Document. Vol. #3760074, |
| Gefahrensymbole | F,Xn |
| Sicherheitshinweise (S) | 16-36/37 |
| Lagerklasse | 3 - Flammable liquids |
| Gefahrenklasse | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2 |
Anwendungen & Verwendung
Beschreibung
N-Desmethylclobazam (Item No. 18564) is an analytical reference material that is structurally categorized as a benzodiazepine. It is a major active metabolite of clobazam, produced primarily by the action of cytochrome P450 isoform 3A4. N-Desmethylclobazam positively modulates GABAA receptors (EC50s range from 98 to 151 μM, depending on subunit configuration). This product is intended for research and forensic applications.
Verwenden
The major metabolite of Clobazam Controlled substance (depressant).