5,11-Dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-on

5,11-Dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one

HCID 70169CAS 885-70-1

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Grundinformationen

Standard-SMILES: O=C1Nc2cccnc2Nc2ccccc21
InChIKey: MIRBIZDDMSFTKY-UHFFFAOYSA-N
Summenformel: C12H9N3O
Durchschnittliche Molmasse: 211,22 g/mol
Monoisotopische Masse: 211,07456191

Überblick

metabolite of pirenzepine; structure given in first source

Namen und Bezeichner

Bevorzugter Name: 5,11-Dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one
IUPAC: 5,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one
Lokaler Name: 5,11-Dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-on
Englischer Name: 5,11-Dihydropyrido[2,3-b][1,4]benzodiazepin-6-one
Summenformel: C12H9N3O
Molmasse: 211.22

Namen und Synonyme

885-70-15,11-Dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-oneLS 75LS-75DTXSID702370835,11-Dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-oneRefChem:800070DTXCID70159574212-944-25,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one5H-BENZO[E]PYRIDO[3,2-B][1,4]DIAZEPIN-6(11H)-ONEMFCD00190169

Weitere Namen anzeigen

Pirenzepine EP Impurity B11H-Pyrido[2,3-b][1,4]benzodiazepine-6(5H)-one1,5-Dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one,5,11-dihydro-6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one, 1,5-dihydro-

5,6-Dihydro-6-oxo-11H-pyrido[2,3-b][1,4]benzodiazepineCHEMBL307792STK5000865,6-Dihydro-6-oxo-11H-pyrido-[2,3-b][1,4]benzodiazepineEN300-23576711H-Pyrido[2,3-b][1,4]benzodiazepin-6(5H)-oneZ1509140757EINECS 212-944-2

Datenbank-Bezeichner

CAS: 885-70-1
PubChem CID: 70169
DTXSID: DTXSID70237083
ChEMBL: CHEMBL307792
EC Number: 212-944-2
Nikkaji: J195.183A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 54 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 16
Formalladung: 0
Komplexität: 281

Physikochemische Eigenschaften

Schmelzpunkt: 292 · 292-293℃
Siedepunkt: 336 ℃ · 336℃
Dichte: 1.275 · 1.275
Flammpunkt: 157 ℃ · 157℃
storage temp.: Refrigerator, under inert atmosphere
Löslichkeit: DMSO (Slightly), Methanol (Slightly, Heated)
Aggregatzustand: Solid
pka: 11.58 · 11.58±0.20(Predicted)
Farbe: Light Beige to Beige

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 05-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31708

Hazard Classes and CategoriesSkin Sens. 1 (100%)

Sicherheitsdaten

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

Chemie und Industrie

Anwendungen

Verwenden5,11-Dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one, can be used in the synthesis of fluorescent pirenzepine derivatives, used as potential bitopic ligands of the Human M1 Muscarinic receptor.