HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Fluindion
LM 123 · Previscan · fluindione · fluorindione · 2-(p-Fluorophenyl)-1,3-indandione · 2-(4-fluorophenyl)indene-1,3-dione · Fluindione 100 μg/mL in Acetonitrile · 2-(4-fluorophenyl)indane-1,3-quinone
Identifikatoren & physikalische Daten
| CAS No. | 957-56-2 |
|---|---|
| Summenformel | C15H9FO2 |
| Durchschnittliche Molmasse | 240,23 g/mol |
| Monoisotopische Masse | 240,05865769 g/mol |
| SMILES | O=C1c2ccccc2C(=O)C1c1ccc(F)cc1 |
| InChIKey | NASXCEITKQITLD-UHFFFAOYSA-N |
| PubChem CID | 68942 |
| ChEMBL | CHEMBL24924 |
| ChEBI | CHEBI:134975 |
| EC No. | 213-484-5 |
| DTXSID | DTXSID1046211 |
| Lokaler Name | Fluindion |
Chemische & physikalische Eigenschaften
| XLogP | 3 |
|---|---|
| Polarare Oberfläche (TPSA) | 34,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 18 |
| Formalladung | 0 |
| Komplexität | 334 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Schmelzpunkt | 120° |
| Siedepunkt | 406.3±45.0 °C(Predicted) |
| Dichte | 1.335±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Refrigerator |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 7.41±0.20(Predicted) |
| Farbe | Dark Red to Very Dark Purple |
| InChI | 1S/C15H9FO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H |
| InChIKey | NASXCEITKQITLD-UHFFFAOYSA-N |
| SMILES | O=C1C2=C(C(C1C3=CC=C(C=C3)F)=O)C=CC=C2 |
Sicherheit & Vorschriften
| GHS-Einstufung | Not Classified |
|---|---|
| Hazard Classes and Categories | Not Classified |
| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)FluindioneDILI PositiveDOI:10.1016/j.drudis.2019.09.022 |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| UN-Transportnummer | 2811 |
| Toxizität | LD50 orally in mice: 240 mg/kg (Fontaine) |
| Gefahrenklasse | 6.1(b) |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
A vitamin K antagonist with anticoagulant applications