8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one

HCID 3653116CAS 50892-62-1

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Grundinformationen

Standard-SMILES: O=C1Nc2cc(Cl)ccc2Nc2ccccc21
InChIKey: YVWNDABPZGGQFE-UHFFFAOYSA-N
Summenformel: C13H9ClN2O
Durchschnittliche Molmasse: 244,67 g/mol
Monoisotopische Masse: 244,04034059

Namen und Bezeichner

Bevorzugter Name: 8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
IUPAC: 3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
Englischer Name: 8-Chloro-5,10-dihydrodibenzo[b,e][1,4]diazepin-11-one
Summenformel: C13H9ClN2O
Molmasse: 244.68

Namen und Synonyme

50892-62-18-Chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]-diazepin-11-one8-Chloro-5,10-dihydrodibenzo[b,e][1,4]diazepin-11-one8-Chloro-5,10-Dihydro-11h-Dibenzo[b,E][1,4]diazepin-11-OneQT944N7MN3UNII-QT944N7MN3DTXSID10394689EC 700-018-58-Chloro-5, 10-dihydro-11H-dibenzo (b, E) (1, 4) diazepin-11-one8-Chloro-5,10-dihydro-11H-dibenzo(b,E)(1,4)diazepin-11-oneCLOZAPINE IMPURITY A [USP IMPURITY]11H-Dibenzo(b,E)(1,4)diazepin-11-one, 8-chloro-5,10-dihydro-

Weitere Namen anzeigen

8-Chloro-5Clozapine Inter.4]diazepin-11-one10-dihydrodibenzo[bClozapine IMpurity AClozapine Impurity A( EP)Clozapine(CyclicCompound)8-Chloro-5,10-dihydro-11H-dibenzo[b

8-CHLORO-5,10-DIHYDRODIBENZO(B,E)(1,4)DIAZEPIN-11-ONECLOZAPINE IMPURITY A (USP IMPURITY)8-Chloro-5,10-dihydro-11H-dibenzo(b,e)(1,4)-diazepin-11-oneRefChem:107014DTXCID00345549700-018-5Clozapine EP Impurity A3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

Datenbank-Bezeichner

CAS: 50892-62-1
PubChem CID: 3653116
DTXSID: DTXSID10394689
ChEMBL: CHEMBL396034
UNII: QT944N7MN3
EC Number: 700-018-5
Nikkaji: J3.149.456G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 41,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 17
Formalladung: 0
Komplexität: 310

Physikochemische Eigenschaften

Schmelzpunkt: 233 · 233-236°C
Siedepunkt: 334.4 · 334.4±41.0 °C(Predicted)
Dichte: 1.327 · 1.327±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
Löslichkeit: DMSO (Slightly, Sonicated), Methanol (Slightly, Sonicated)
pka: 11.68 · 11.68±0.20(Predicted)
Aggregatzustand: Solid
Farbe: White to Very Dark Grey
Stabilität: Store in Freezer
InChI: InChI=1S/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17)
InChIKey: YVWNDABPZGGQFE-UHFFFAOYSA-N
SMILES: N1C(=O)C2=CC=CC=C2NC2=CC=C(Cl)C=C12
CAS Datenbank: 50892 · 50892-62-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 7.7% (1 of 13) of reports.

Danger

H301 (76.9%): Toxic if swallowed [Danger Acute toxicity, oral]

P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 13 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 05-11-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/1071

Hazard Classes and CategoriesAcute Tox. 3 (76.9%)

Sicherheitsdaten

Alarmwort: Warnung
Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302

Chemie und Industrie

Anwendungen

Verwenden8-Chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]-diazepin-11-one can be a useful intermediate for the preparation of pharmaceutical actives and fine chemicals.