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3,5-Dimethylisoxazol
Isoxazole, 3,5-dimethyl- · u21221 · U 21221 · 3,5-DISO · Dimexazol · Dimexaxol · AKOS BBS-00006705 · 3,5-dimethyl-isoxazol
Identifikatoren & physikalische Daten
| CAS No. | 300-87-8 |
|---|---|
| Summenformel | C5H7NO |
| Durchschnittliche Molmasse | 97,12 g/mol |
| Monoisotopische Masse | 97,05276384 g/mol |
| SMILES | Cc1cc(C)on1 |
| InChIKey | FICAQKBMCKEFDI-UHFFFAOYSA-N |
| PubChem CID | 9312 |
| ChEMBL | CHEMBL6145996 |
| EC No. | 206-100-2 |
| DTXSID | DTXSID6059784 |
| Lokaler Name | 3,5-Dimethylisoxazol |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 26 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 65,1 |
| SpringerMaterials Properties | Chemical shift |
| Schmelzpunkt | -14℃ |
| Siedepunkt | 142-144 °C(lit.) |
| Dichte | 0.99 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.442(lit.) |
| Flammpunkt | 88 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | 50.9g/linsoluble |
| pKa (Säurekonstante) | -1.35±0.28(Predicted) |
| Aggregatzustand | clear liquid |
| Wichte | 0.99 |
| Farbe | Colorless to Light yellow to Light orange |
| pH | 4.5 (10g/l, H2O, 20℃) |
| BRN | 106324 |
| InChI | 1S/C5H7NO/c1-4-3-5(2)7-6-4/h3H,1-2H3 |
| InChIKey | FICAQKBMCKEFDI-UHFFFAOYSA-N |
| SMILES | Cc1cc(C)on1 |
| LogP (Verteilungskoeffizient) | 1.431 (est) |
| CAS Datenbank | 300-87-8(CAS DataBase Reference) |
| NIST chemische Informationen | Isoxazole, 3,5-dimethyl-(300-87-8) |
| EPA chemische Informationen | Isoxazole, 3,5-dimethyl- (300-87-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Isoxazole, 3,5-dimethyl-3,5-Dimethylisoxazole: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1993 3/PG 3 |
| Zollcode | 29349990 |
| RTECS-Nr. | NY2774200 |
| R-Sätze (R) | 10-20/21/22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 16-36 |
| Gefahrenklasse | 3Flam. Liq. 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Verwenden
The optimization of 3,5-dimethylisoxazole derivatives to develop potent inhibitors of the BET (bromodomain and extra terminal domain) bromodomain family with good ligand efficiency. It has hypoglycemic activity.
Herstellung & Synthese
synthetische
3,5-Dimethylisozole can be synthesized from acetylacetone and hydroxylamine hydrochloride in one step off ring.