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4,5-Dimethylisoxazol-3-amin
4,5-Dimethylisoxazol-3-amine · dimethyl-1,2-oxazol-3-amine · Phloroglucinol Impurity 164 · 4,5-Dimethyl-3-isoxazolamine · 3-amino-4,5-dimethylisoxazole · 4,5-Dimethyl-3-aminoisoxazole · 3-Amino-4,5-Dimethylisooxazole · 3-IsoxazolaMine, 4,5-diMethyl-
Identifikatoren & physikalische Daten
| CAS No. | 13999-39-8 |
|---|---|
| Summenformel | C5H8N2O |
| Durchschnittliche Molmasse | 112,13 g/mol |
| Monoisotopische Masse | 112,06366288 g/mol |
| SMILES | Cc1onc(N)c1C |
| InChIKey | VPANVNSDJSUFEF-UHFFFAOYSA-N |
| PubChem CID | 84148 |
| EC No. | 237-802-7 |
| DTXSID | DTXSID60161207 |
| Lokaler Name | 4,5-Dimethylisoxazol-3-amin |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 86 |
| Schmelzpunkt | 115-117 °C |
| Siedepunkt | 250.0±35.0 °C(Predicted) |
| Dichte | 1.118±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 2.26±0.10(Predicted) |
| Aggregatzustand | solid |
| InChI | InChI=1S/C5H8N2O/c1-3-4(2)8-7-5(3)6/h1-2H3,(H2,6,7) |
| InChIKey | VPANVNSDJSUFEF-UHFFFAOYSA-N |
| SMILES | O1C(C)=C(C)C(N)=N1 |
| CAS Datenbank | 13999-39-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Zollcode | 2934999090 |
| R-Sätze (R) | 22 |
| Gefahrensymbole | Xn |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
3-Amino-4,5-Dimethylisoxazole is an isoxazole derivative used in the preparation of a varitey of biologically active compounds such as selective ETA receptor antagonists.