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1,8-Dihydroxy-3-methoxy-6-methylanthrachinon
PHYSCION · PHYSCIONE · RHEOCHRYSIDIN · parietin · MethyleModin · Rheochrysidin (Physcion) · Emodin-3-methyl ether 521-61-9 · 1,8-dihydroxy-3-Methoxy-6-Methylanthracene-9,10-dione
Identifikatoren & physikalische Daten
| CAS No. | 521-61-9 |
|---|---|
| Summenformel | C16H12O5 |
| Durchschnittliche Molmasse | 284,26 g/mol |
| Monoisotopische Masse | 284,06847348 g/mol |
| SMILES | COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O |
| InChIKey | FFWOKTFYGVYKIR-UHFFFAOYSA-N |
| PubChem CID | 10639 |
| ChEMBL | CHEMBL42624 |
| ChEBI | CHEBI:38167 |
| EC No. | 208-315-7 |
| DTXSID | DTXSID20200101 |
| Lokaler Name | 1,8-Dihydroxy-3-methoxy-6-methylanthrachinon |
Chemische & physikalische Eigenschaften
| XLogP | 3 |
|---|---|
| Polarare Oberfläche (TPSA) | 83,8 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 21 |
| Formalladung | 0 |
| Komplexität | 448 |
| Lipide | Polyketides [PK] -> Aromatic polyketides [PK13] -> Anthracenes and phenanthrenes [PK1304] |
| LogP (Verteilungskoeffizient) | 4.93 |
| Collision Cross Section | 152.86 Ų [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Schmelzpunkt | 196-206°C |
| Siedepunkt | 560.5±50.0 °C(Predicted) |
| Dichte | 1.448±0.06 g/cm3(Predicted) |
| Lagerbedingungen | -20°C Freezer, Under Inert Atmosphere |
| Löslichkeit | Chloroform (Slightly, Heated), Ethyl Acetate (Slightly, Heated), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 6.23±0.20(Predicted) |
| Farbe | Yellow to Dark Yellow to Dark Orange |
| BRN | 6770499 |
| Stabilität | Hygroscopic |
| Hauptanwendungen | food and beverages |
| InChI | InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3 |
| InChIKey | FFWOKTFYGVYKIR-UHFFFAOYSA-N |
| SMILES | C1(O)=C2C(C(=O)C3=C(C2=O)C(O)=CC(C)=C3)=CC(OC)=C1 |
| LogP (Verteilungskoeffizient) | 5.078 (est) |
| CAS Datenbank | 521-61-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (93.3%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (93.3%) |
| F | 10 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29146990 |
| RTECS-Nr. | CB6720000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
A natural anthraquinone derivative, on the infection process of Blumeria graminis on wheat. Physcion is one of the important active ingredients of ethanol extract from the roots of Chinese rhubarb (Rheum officinale) for controlling powdery mildew.