HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
EGFR inhibitor
EGFR-IN-12 · EGFR inhibitor · EGFR inhibitor 324674 · EGFR inhibitor(YUN27078) · EGFR-IN-12, 10 mM in DMSO · EGFR-IN-12 (EGFR Inhibitor) · EGFR Inhibitor [879127-07-8] · EGFR Inhibitor [879127-07-8] - EGFR Inhibitor 324674
Identifikatoren & physikalische Daten
| CAS No. | 879127-07-8 |
|---|---|
| Summenformel | C21H18F3N5O |
| Durchschnittliche Molmasse | 413,4 g/mol |
| Monoisotopische Masse | 413,1463447 g/mol |
| SMILES | O=C(Nc1cccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1)C1CC1 |
| InChIKey | YOHYSYJDKVYCJI-UHFFFAOYSA-N |
| PubChem CID | 9549299 |
| ChEMBL | CHEMBL387187 |
| DTXSID | DTXSID40429554 |
Chemische & physikalische Eigenschaften
| XLogP | 4,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 78,9 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 8 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 30 |
| Formalladung | 0 |
| Komplexität | 585 |
| Siedepunkt | 605.9±55.0 °C(Predicted) |
| Dichte | 1.456±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Store at -20°C |
| Löslichkeit | insoluble in H2Oinsoluble in EtOH≥60.7 mg/mL in DMSO |
| Aggregatzustand | crystalline solid |
| pKa (Säurekonstante) | 14.50±0.70(Predicted) |
| Farbe | Off-white to light yellow |
| InChI | 1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(9-14)27-18-11-19(26-12-25-18)28-16-5-2-6-17(10-16)29-20(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,29,30)(H2,25,26,27,28) |
| InChIKey | YOHYSYJDKVYCJI-UHFFFAOYSA-N |
| SMILES | FC(F)(F)c1cc(ccc1)Nc2ncnc(c2)Nc3cc(ccc3)NC(=O)C4CC4 |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | WGK 3 |
|---|---|
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
EGFR Inhibitor is a highly selective, cell-permeable EGFR inhibitor.