HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
6-(Phenylamino)-5,8-quinolinedione
LY 83583 · LY-83583 (LY83583) · LY83583, 10 mM in DMSO · 6-ANILINO-5,8-QUINOLINEDIONE · 6-(anilino)quinoline-5,8-dione · 6-ANILINOQUINOLINE-5,8-QUINONE · 6-ANILINO-5,8-QUINOLINEQUINONE · 6-(PHENYLAMINO)-5,8-QUINOLINEDIONE
Identifikatoren & physikalische Daten
| CAS No. | 91300-60-6 |
|---|---|
| Summenformel | C15H10N2O2 |
| Durchschnittliche Molmasse | 250,25 g/mol |
| Monoisotopische Masse | 250,07422757 g/mol |
| SMILES | O=C1C(Nc2ccccc2)=CC(=O)c2ncccc21 |
| InChIKey | GXIJYWUWLNHKNW-UHFFFAOYSA-N |
| PubChem CID | 3976 |
| ChEMBL | CHEMBL312487 |
| ChEBI | CHEBI:78677 |
| EC No. | 635-619-0 |
| DTXSID | DTXSID60238488 |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 59,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 19 |
| Formalladung | 0 |
| Komplexität | 410 |
| Schmelzpunkt | 184-185°C |
| Siedepunkt | 446.9±45.0 °C(Predicted) |
| Dichte | 1.400±0.06 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | 0.1 M HCl: 1 mg/mL |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | -0.63±0.20(Predicted) |
| Farbe | violet |
| InChI | 1S/C15H10N2O2/c18-13-9-12(17-10-5-2-1-3-6-10)15(19)11-7-4-8-16-14(11)13/h1-9,17H |
| InChIKey | GXIJYWUWLNHKNW-UHFFFAOYSA-N |
| SMILES | O=C1C=C(Nc2ccccc2)C(=O)c3cccnc13 |
| CAS Datenbank | 91300-60-6(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 38 reports by companies from 1 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) | 2 |
| Zollcode | 2933499090 |
| R-Sätze (R) | 40-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 36/37-36-26 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Inhibits nitric-oxide-induced activation of soluble guanylate cyclase (IC50=2) in a dose-dependent and reversible manner. It blocks acetylcholine induced vasorelaxation. Also an inhibitor of antigen-induced leukotriene release