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2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-on
2H-PYRIDO[3,2-B]-1,4-OXAZIN-3(4H)-ONE · 2H-Pyrido[3 · Compound PDK0115 · TIMTEC-BB SBB006815 · LABOTEST-BB LT00451615 · 4H-pyrido[2,3-e][1,4]oxazin-3-one · 4H-Pyrido[3,2-b][1,4]oxazin-3-one · 2H,4H-pyrido[3,2-b][1,4]oxazin-3-one
![Molekülstruktur von 2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-on](/img/chemical/88499.png)
Identifikatoren & physikalische Daten
| CAS No. | 20348-09-8 |
|---|---|
| Summenformel | C7H6N2O2 |
| Durchschnittliche Molmasse | 150,13 g/mol |
| Monoisotopische Masse | 150,04292743 g/mol |
| SMILES | O=C1COc2cccnc2N1 |
| InChIKey | ANHQLUBMNSSPBV-UHFFFAOYSA-N |
| PubChem CID | 88499 |
| ChEMBL | CHEMBL1370167 |
| EC No. | 243-751-1 |
| DTXSID | DTXSID00174255 |
| Lokaler Name | 2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-on |
Chemische & physikalische Eigenschaften
| XLogP | 0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 51,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 172 |
| Schmelzpunkt | 204-206 °C(lit.) |
| Siedepunkt | 384.2±37.0 °C(Predicted) |
| Dichte | 1.327±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | liquid |
| pKa (Säurekonstante) | 11.06±0.20(Predicted) |
| BRN | 1074010 |
| InChI | 1S/C7H6N2O2/c10-6-4-11-5-2-1-3-8-7(5)9-6/h1-3H,4H2,(H,8,9,10) |
| InChIKey | ANHQLUBMNSSPBV-UHFFFAOYSA-N |
| SMILES | O=C1COc2cccnc2N1 |
| CAS Datenbank | 20348-09-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2933998090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2H-Pyrido[3,2-b]-1,4-oxazin-3(4H)-one was used in the synthesis of quinazolinbenzoxazine derivatives.