HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Ethyl 4-(4-fluorophenyl)-3-oxobutanoate
Ethyl 4-fluorophenylacethylacetate · Ethyl 4-fluoro-β-oxobenzenebutanoate · Ethyl 4- (4-fluorophenyl) -3-oxobutyrate · 4-(4-Fluorophenyl)-3-oxobutanoic acid ethyl ester · Benzenebutanoic acid, 4-fluoro-β-oxo-, ethyl ester · 4-(4-FLUORO-PHENYL)-3-OXO-BUTYRIC ACID ETHYL ESTER
Identifikatoren & physikalische Daten
| CAS No. | 221121-37-5 |
|---|---|
| Summenformel | C12H13FO3 |
| Durchschnittliche Molmasse | 224,23 g/mol |
| Monoisotopische Masse | 224,0848725 g/mol |
| SMILES | CCOC(=O)CC(=O)Cc1ccc(F)cc1 |
| InChIKey | QCQKQRINQDBSEZ-UHFFFAOYSA-N |
| PubChem CID | 10585213 |
| DTXSID | DTXSID60442109 |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 245 |
| Siedepunkt | 295.5±20.0 °C(Predicted) |
| Dichte | 1.161±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Store at 0-8 °C |
| pKa (Säurekonstante) | 10.35±0.46(Predicted) |
| InChI | InChI=1S/C12H13FO3/c1-2-16-12(15)8-11(14)7-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3 |
| InChIKey | QCQKQRINQDBSEZ-UHFFFAOYSA-N |
| SMILES | C(C1C=CC(F)=CC=1)C(=O)CC(=O)OCC |
Sicherheit & Vorschriften
| Alarmwort | Warnung |
|---|---|
| Gefahrenhinweise | Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H315 |
Anwendungen & Verwendung
Verwenden
Ethyl 4-(4-Fluorophenyl)-3-oxobutanoate is used in the synthesis of novel pyridinone derivatives as non-nucleoside reverse transcriptase inhibitors with high potency against NNRTI-resistant HIV-1 strains. Also used in the structural evaluation of 2-substituted 5-hydroxyindole 3-carboxylates as potent inhibitors of human 5-lipoxygenase.