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1-Acetyl-1H-1,2,3-triazolo[4,5-b]pyridine
Acetyltriazolopyridine · 1-Acetyl-1H-1,2,3-triazolo[4,5-b]pyridine · 1-Acetyl-1H-1,2,3-triazolo[4,5-b]pyridine >1H-1,2,3-Triazolo[4,5-b]pyridine, 1-acetyl- (9CI) · 1-(1H-[1,2,3]Triazolo[4,5-b]pyridin-1-yl)ethanone · Ethanone, 1-(1H-1,2,3-triazolo[4,5-b]pyridin-1-yl)-
![Molekülstruktur von 1-Acetyl-1H-1,2,3-triazolo[4,5-b]pyridine](/img/chemical/702889.png)
Identifikatoren & physikalische Daten
| CAS No. | 107866-54-6 |
|---|---|
| Summenformel | C7H6N4O |
| Durchschnittliche Molmasse | 162,15 g/mol |
| Monoisotopische Masse | 162,05416081 g/mol |
| SMILES | CC(=O)n1nnc2ncccc21 |
| InChIKey | SDYATKOQVBKTLQ-UHFFFAOYSA-N |
| PubChem CID | 702889 |
| EC No. | 624-046-1 |
| DTXSID | DTXSID60351540 |
Chemische & physikalische Eigenschaften
| XLogP | 0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 60,7 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 196 |
| Schmelzpunkt | 116-118 °C(lit.) |
| Siedepunkt | 324.0±34.0 °C(Predicted) |
| Dichte | 1.48±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 0.17±0.30(Predicted) |
| Farbe | White to Almost white |
| InChI | 1S/C7H6N4O/c1-5(12)11-6-3-2-4-8-7(6)9-10-11/h2-4H,1H3 |
| InChIKey | SDYATKOQVBKTLQ-UHFFFAOYSA-N |
| SMILES | CC(=O)n1nnc2ncccc12 |
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 40 reports by companies from 3 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 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Reactant for:Solid-phase synthesis of carpanone-based inhibitors of exocytosis from Golgi apparatusPreparation selective cyclooxygenase-2 (COX-2) inactivatorsAcetylation of amines