HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Carbethoxyumbeliferone
YZ9 · AURORA 9226 · AKOS BBS-00008132 · YZ9, 10 mM in DMSO · YZ9, PFKFB3 inhibitor · 3-CARBETHOXYUMBELIFERONE · ETHYL 3-UMBELLIFERYLCARBOXYLATE · ethyl umbelliferone-3-carboxylate
Identifikatoren & physikalische Daten
| CAS No. | 6093-71-6 |
|---|---|
| Summenformel | C12H10O5 |
| Durchschnittliche Molmasse | 234,2 g/mol |
| Monoisotopische Masse | 234,05282342 g/mol |
| SMILES | CCOC(=O)c1cc2ccc(O)cc2oc1=O |
| InChIKey | IETDBZQIWIJQJG-UHFFFAOYSA-N |
| PubChem CID | 5289613 |
| ChEMBL | CHEMBL155103 |
| DTXSID | DTXSID30209761 |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 72,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 360 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| LogP (Verteilungskoeffizient) | 1.2 |
| Schmelzpunkt | 170.0 to 174.0 °C |
| Siedepunkt | 448.3±45.0 °C(Predicted) |
| Dichte | 1.397±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Store in freezer, under -20°C |
| Löslichkeit | DMSO: soluble5mg/mL, clear (warmed) |
| pKa (Säurekonstante) | 7.32±0.20(Predicted) |
| Aggregatzustand | powder |
| Farbe | white to beige |
| InChI | 1S/C12H10O5/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6,13H,2H2,1H3 |
| InChIKey | IETDBZQIWIJQJG-UHFFFAOYSA-N |
| SMILES | [o]1c2c(cc([c]1=O)C(=O)OCC)ccc(c2)O |
| CAS Datenbank | 6093-71-6 |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| Zollcode | 29339900 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Z9 is a potent inhibitor of PFKFB3, a member of 6-phosphofructo-2-kinases family. It avidly competes with fructose 6-phosphate (F6P) at PFKFB3. YZ9 is also cell permeable, inhibiting the growth of HeLa cells.