HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Isometronidazole
isometronidazole · 2-(2-methyl-4-nitro-1H-imidazol-1-yl)ethanol · RP 8979 · M002006 · Izoklion · Isometronidazol · Metronidazole Impurity81 · Metronidazole Impurity36
Identifikatoren & physikalische Daten
| CAS No. | 705-19-1 |
|---|---|
| Summenformel | C6H9N3O3 |
| Durchschnittliche Molmasse | 171,15 g/mol |
| Monoisotopische Masse | 171,06439116 g/mol |
| SMILES | Cc1nc([N+](=O)[O-])cn1CCO |
| InChIKey | RSXWJXPKLRYMHW-UHFFFAOYSA-N |
| PubChem CID | 69715 |
| ChEMBL | CHEMBL506657 |
| EC No. | 641-565-9 |
| DTXSID | DTXSID00220766 |
Chemische & physikalische Eigenschaften
| XLogP | -0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 83,9 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 170 |
| LogP (Verteilungskoeffizient) | -0.59 |
| Schmelzpunkt | 140 °C |
| Siedepunkt | 405.4±25.0 °C(Predicted) |
| Dichte | 1.45±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Refrigerator |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 14.44±0.10(Predicted) |
| Farbe | Off-White to Orange |
| Hauptanwendungen | pharmaceutical |
| InChI | 1S/C6H9N3O3/c1-5-7-6(9(11)12)4-8(5)2-3-10/h4,10H,2-3H2,1H3 |
| InChIKey | RSXWJXPKLRYMHW-UHFFFAOYSA-N |
| SMILES | [N+](=O)([O-])c1nc([n](c1)CCO)C |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Isometronidazole (Metronidazole EP Impurity E) is an impurity of Metronidazole (M338880), a chemotherapeutic agent that is used as a first line defense against Clostridium difficile (C.diff). Isometronidazole is also a hypoxic cell sensitizer in humans and mice.