HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-(4-(4-Chlorophenyl)cyclohexyl)-4-hydroxynaphthalene-1,2-dione
cis-Atovaquone · cis-Atovaquone-d4 · Atovaquone EP Imp B · Atovaquone Impurity 17 · Atovaquone EP Impurity B · cis-Atovaquone (Racemic) · Atovaquone EP Impurity B (RC A) · Atovaquone Impurity 2（Atovaquone EP Impurity B）
Identifikatoren & physikalische Daten
| CAS No. | 137732-39-9 |
|---|---|
| Summenformel | C22H19ClO3 |
| Durchschnittliche Molmasse | 366,8 g/mol |
| Monoisotopische Masse | 366,10227215 g/mol |
| SMILES | O=C1C(=O)c2ccccc2C(O)=C1C1CCC(c2ccc(Cl)cc2)CC1 |
| InChIKey | BSJMWHQBCZFXBR-UHFFFAOYSA-N |
| PubChem CID | 74989 |
| ChEMBL | CHEMBL471792 |
| ChEBI | CHEBI:575568 |
| EC No. | 689-795-9 |
| DTXSID | DTXSID20916694 |
Chemische & physikalische Eigenschaften
| XLogP | 5,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 54,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 26 |
| Formalladung | 0 |
| Komplexität | 595 |
| Arzneimittel | PharmaceuticalsPharmaceuticals -> Used in SwitzerlandPharmaceuticals -> Listed in ZINC15 |
| LogP (Verteilungskoeffizient) | 5.07 |
| Collision Cross Section | 172.05 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Schmelzpunkt | >40°C (dec.) |
| Siedepunkt | 535.0±50.0 °C(Predicted) |
| Dichte | 1.349±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Room Temperature, under inert atmosphere |
| Löslichkeit | Chloroform (Slightly), Dichloromethane (Slightly, Acetonitrile) |
| pKa (Säurekonstante) | 5.01±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Pale Yellow to Light Yellow |
| Hauptanwendungen | pharmaceutical (small molecule) |
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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
cis-Atovaquone is the cis-isomer of Atovaquone (A793500), a hydroxynaphthoquinone derivative that inhibits mitochondrial electron transport.