Grundinformationen
- CAS
22316-55-8- Standard-SMILES
O=C1CC(=O)N(c2ccccc2)c2cc(Cl)ccc2N1- InChIKey
RRTVVRIFVKKTJK-UHFFFAOYSA-N- Summenformel
- C15H11ClN2O2
- Durchschnittliche Molmasse
- 286,71 g/mol
- Monoisotopische Masse
- 286,05090527
Überblick
N-Desmethylclobazam is a benzodiazepine.
Namen und Bezeichner
- Bevorzugter Name
- Desmethylclobazam
- IUPAC
- 7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione
- Lokaler Name
- 8-Chlor-1-phenyl-1H-1,5-benzodiazepin-2,4(3H,5H)-dion
- Englischer Name
- 8-chloro-1-phenyl-1H-1,5-benzodiazepine-2,4(3H,5H)-dione
- Summenformel
- C15H11ClN2O2
- Molmasse
- 286.71
Namen und Synonyme
N-Desmethylclobazam22316-55-8DesmethylclobazamDemethylclobazamMZ4L647O2H1H-1,5-Benzodiazepine-2,4(3H,5H)-dione, 8-chloro-1-phenyl-DTXSID40176859CLOBAZAM METABOLITE M9RefChem:829785DTXCID6099350244-909-2Norclobazam
Weitere Namen anzeigen
Einecs 244-909-2N-DemethylclobazamN-Desmethylclobazam (CRM)Clobazam Related Compound AN-Desmethylclobazam solution
Clofazin8-Chloro-1-phenyl-1H-1,5-benzodiazepine-2,4(3H,5H)-dioneN-Desmethyl Clobazam7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dioneClobazam EP Impurity ANOR-CLOBAZAM8-chloro-1-phenyl-1H-benzo[b][1,4]diazepine-2,4(3H,5H)-dione7-chloro-5-phenyl-1,5-dihydro-3H-1,5-benzodiazepine-2,4-dione
Datenbank-Bezeichner
- CAS
22316-55-8- PubChem CID
- 89657
- DTXSID
DTXSID40176859- ChEMBL
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,9
- Polarare Oberfläche (TPSA)
- 49,4 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 20
- Formalladung
- 0
- Komplexität
- 395
Experimentelle und physikochemische Eigenschaften
Collision Cross Section161.7 Ų [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]
Physikochemische Eigenschaften
- Schmelzpunkt
- 239 °C · >239°C (dec.)
- Siedepunkt
- 601.8 · 601.8±55.0 °C(Predicted)
- Dichte
- 1.363 · 1.363±0.06 g/cm3(Predicted)
- Flammpunkt
- 2 ℃ · 2℃
- storage temp.
- -20 °C · Controlled Substance, -20°C Freezer
- Löslichkeit
- Acetonitrile (Soluble)
- pka
- 7.57 · 7.57±0.20(Predicted)
- Aggregatzustand
- A neat solid
- Major Application
- 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
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H317 (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.
Gefahrenhinweise
Regulatory InformationStatus: Active Update: 09-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19891
Hazard Classes and CategoriesSkin Sens. 1 (84.4%)
Sicherheitsdaten
- wgk
- 2
- ridadr
- UN 1648 3 / PGII
- risk_code
- 11-20/21/22-36
- Toxizität
- mouse,LD50,oral,> 2583mg/kg (2583mg/kg),United States Patent Document. Vol. #3760074,
- hazard_code
- F,Xn
- safety_code
- 16-36/37
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
Chemie und Industrie
Pharmakologische Informationen
Metabolism/MetabolitesN-desmethylclobazam is a known human metabolite of clobazam.
MeSH Pharmacological ClassificationDrugs used to prevent SEIZURES or reduce their severity.
Tissue LocationsKidney
Cellular LocationsCytoplasm
Anwendungen
BeschreibungN-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.
VerwendenThe major metabolite of Clobazam Controlled substance (depressant).
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