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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 · LS 75 · Pirenzepine EP Impurity B · 11H-Pyrido[2,3-b][1,4]benzodiazepine-6(5H)-one · 5H-BENZO[E]PYRIDO[3,2-B][1,4]DIAZEPIN-6(11H)-ONE · 5,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one · 1,5-Dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one · 5,6-Dihydro-6-oxo-11H-pyrido[2,3-b][1,4]benzodiazepine
![Molekülstruktur von 5,11-Dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-on](/img/chemical/70169.png)
Identifikatoren & physikalische Daten
| CAS No. | 885-70-1 |
|---|---|
| Summenformel | C12H9N3O |
| Durchschnittliche Molmasse | 211,22 g/mol |
| Monoisotopische Masse | 211,07456191 g/mol |
| SMILES | O=C1Nc2cccnc2Nc2ccccc21 |
| InChIKey | MIRBIZDDMSFTKY-UHFFFAOYSA-N |
| PubChem CID | 70169 |
| ChEMBL | CHEMBL307792 |
| EC No. | 212-944-2 |
| DTXSID | DTXSID70237083 |
| Lokaler Name | 5,11-Dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-on |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 54 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 281 |
| Schmelzpunkt | 292-293℃ |
| Siedepunkt | 336℃ |
| Dichte | 1.275 |
| Flammpunkt | 157℃ |
| Lagerbedingungen | Refrigerator, under inert atmosphere |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly, Heated) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 11.58±0.20(Predicted) |
| Farbe | Light Beige to Beige |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH317 (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. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 05-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31708 |
| Hazard Classes and Categories | Skin Sens. 1 (100%) |
| Alarmwort | Warnung |
| Gefahrenhinweise | Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302 |
Anwendungen & Verwendung
Verwenden
5,11-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.