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6-Methylpyridazin-3(2H)-on
6-METHYL-3(2H)-PYRIDAZINONE · 6Me3OxoPyridaz · SPECS AC-907/25005370 · 6-Methyl-3-pyridazone · 6-Methyl-3-pyridazinone · 6-Methylpyridazin-3-one · 3-pyridazinol, 6-methyl- · 3-methyl-1H-pyridazin-6-one
Identifikatoren & physikalische Daten
| CAS No. | 13327-27-0 |
|---|---|
| Summenformel | C5H6N2O |
| Durchschnittliche Molmasse | 110,11 g/mol |
| Monoisotopische Masse | 110,04801281 g/mol |
| SMILES | Cc1ccc(=O)[nH]n1 |
| InChIKey | QZWIXLPWMGHDDD-UHFFFAOYSA-N |
| PubChem CID | 83346 |
| ChEBI | CHEBI:195175 |
| EC No. | 236-367-0 |
| DTXSID | DTXSID60158036 |
| Lokaler Name | 6-Methylpyridazin-3(2H)-on |
Chemische & physikalische Eigenschaften
| XLogP | -0,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 41,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 169 |
| SpringerMaterials Properties | Chemical shift |
| Schmelzpunkt | 143-145°C |
| Dichte | 1.22±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 11.51±0.40(Predicted) |
| Aggregatzustand | powder to crystal |
| Farbe | Light yellow to Amber to Dark green |
| BRN | 109928 |
| InChI | InChI=1S/C5H6N2O/c1-4-2-3-5(8)7-6-4/h2-3H,1H3,(H,7,8) |
| InChIKey | QZWIXLPWMGHDDD-UHFFFAOYSA-N |
| SMILES | C1(=O)NN=C(C)C=C1 |
| CAS Datenbank | 13327-27-0(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 6 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) | WGK 3 |
| Zollcode | 29339900 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 22-24/25-37-26 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
6-Methylpyridazin-3(2H)-one is a lignin-based dye used on wool. It is also used as a reactant for the synthesis of C-(1-aryl-cyclohexyl)-methylamine derivatives as selective, orally available inhibitors of dipeptidyl peptidase IV, imidazopyridazinone derivatives as PDE7 inhibitors and pyridazinone derivatives with an arylpiperazinylalkyl chain as a potentent, orally active, antinociceptive agent.