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Isoconazol
Isoconazol · Miconazole Impurity D · soconazole · Isoconazole CRS · Einecs 248-508-3 · Miconazole EP IMP D · Isoconazole USP/EP/BP · Vitamin B6 Impurity 105
Identifikatoren & physikalische Daten
| CAS No. | 27523-40-6 |
|---|---|
| Summenformel | C18H14Cl4N2O |
| Durchschnittliche Molmasse | 416,1 g/mol |
| Monoisotopische Masse | 413,986024 g/mol |
| SMILES | Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1 |
| InChIKey | MPIPASJGOJYODL-UHFFFAOYSA-N |
| PubChem CID | 3760 |
| ChEMBL | CHEMBL1571863 |
| ChEBI | CHEBI:83667 |
| EC No. | 248-508-3 |
| DTXSID | DTXSID7045447 |
| Lokaler Name | Isoconazol |
Chemische & physikalische Eigenschaften
| XLogP | 5,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 27,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 25 |
| Formalladung | 0 |
| Komplexität | 407 |
| Arzneimittel | Pharmaceuticals |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Siedepunkt | 555.1±50.0 °C(Predicted) |
| Dichte | 1.40±0.1 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Practically insoluble in water, very soluble in methanol, freely soluble in ethanol (96 per cent). |
| pKa (Säurekonstante) | 6+-.0.12(Predicted) |
| Hauptanwendungen | pharmaceutical (small molecule) |
| InChI | 1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2 |
| InChIKey | MPIPASJGOJYODL-UHFFFAOYSA-N |
| SMILES | Clc1c(c(ccc1)Cl)COC(C[n]3cncc3)c2c(cc(cc2)Cl)Cl |
| CAS Datenbank | 27523-40-6 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]P273, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 34 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Aquatic Acute 1 (100%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Antibacterial; antifungal.