HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Ethyl-4-hydroxy-7-trifluormethyl-3-chinolincarboxylat
BUTTPARK 21\09-47 · ethyl 4-hydroxy-7-trifluoromethyl-3-quinolinecarb · ETHYL 4-HYDROXY-7-TRIFLUOROMETHYL-3-QUINOLINECARBOXYLATE · ethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate · Ethyl 4-hydroxy-7-(trifluoromethyl)quinoline-3-carboxylate · 4-Hydroxy-7-trifluoromethylquinoline-3-carboxylic acid ethyl ester · 4-Hydroxy-7-(trifluoromethyl)-3-quinolinecarboxylic acid ethyl ester · 4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylic acid ethyl ester
Identifikatoren & physikalische Daten
| CAS No. | 391-02-6 |
|---|---|
| Summenformel | C13H10F3NO3 |
| Durchschnittliche Molmasse | 285,22 g/mol |
| Monoisotopische Masse | 285,06127767 g/mol |
| SMILES | CCOC(=O)c1c[nH]c2cc(C(F)(F)F)ccc2c1=O |
| InChIKey | YHUWNMJUAZJACG-UHFFFAOYSA-N |
| PubChem CID | 97019 |
| ChEMBL | CHEMBL2031104 |
| EC No. | 206-871-5 |
| DTXSID | DTXSID50192343 |
| Lokaler Name | Ethyl-4-hydroxy-7-trifluormethyl-3-chinolincarboxylat |
Chemische & physikalische Eigenschaften
| XLogP | 2,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 55,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 7 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 20 |
| Formalladung | 0 |
| Komplexität | 445 |
| Schmelzpunkt | >300 °C(lit.) |
| Siedepunkt | 343.5±37.0 °C(Predicted) |
| Dichte | 1.404±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder |
| pKa (Säurekonstante) | 2.11±0.50(Predicted) |
| Farbe | Off-white |
| InChI | 1S/C13H10F3NO3/c1-2-20-12(19)9-6-17-10-5-7(13(14,15)16)3-4-8(10)11(9)18/h3-6H,2H2,1H3,(H,17,18) |
| InChIKey | YHUWNMJUAZJACG-UHFFFAOYSA-N |
| SMILES | CCOC(=O)c1cnc2cc(ccc2c1O)C(F)(F)F |
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 | 2933499090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Ethyl 4-Hydroxy-7-(trifluoromethyl)quinoline-3-carboxylate (CAS# 391-02-6) can be used as a potent antimicrobial agent. It can also be prepared as TRPV1 antagonist for therapy.