HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Cimetidine sulfoxide
SKF-92452 · Cimetidine S-oxide · cimetidine sulfoxide · Cimetidine impurity E · Cimetidine sulphoxide · Cimetidine EP Impurity E · (+/-)-Cimetidine S-oxide · Cimetidine Impurity E(EP)
Identifikatoren & physikalische Daten
| CAS No. | 151258-41-2 |
|---|---|
| Summenformel | C10H16N6OS |
| Durchschnittliche Molmasse | 268,34 g/mol |
| Monoisotopische Masse | 268,11063033 g/mol |
| SMILES | CN=C(NC#N)NCCS(=O)Cc1nc[nH]c1C |
| InChIKey | HOJLJLYVNQFCRE-UHFFFAOYSA-N |
| PubChem CID | 62949 |
| ChEMBL | CHEMBL3544520 |
| ChEBI | CHEBI:30731 |
| EC No. | 641-511-4 |
| DTXSID | DTXSID50969219 |
Chemische & physikalische Eigenschaften
| XLogP | -1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 125 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 7 |
| Schwere Atome | 18 |
| Formalladung | 0 |
| Komplexität | 363 |
| Schmelzpunkt | >180°C (dec.) |
| Siedepunkt | 594.8±60.0 °C(Predicted) |
| Dichte | 1.39±0.1 g/cm3(Predicted) |
| Lagerbedingungen | -20°C Freezer |
| Löslichkeit | DMSO (Slightly, Heated), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 13.38±0.10(Predicted) |
| Farbe | White to Off-White |
| Hauptanwendungen | pharmaceutical |
| InChI | 1S/C10H16N6OS/c1-8-9(16-7-15-8)5-18(17)4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) |
| InChIKey | HOJLJLYVNQFCRE-UHFFFAOYSA-N |
| SMILES | [S](=O)(CCN\C(=N/C)\NC#N)Cc1nc[nH]c1C |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH351 (50%): Suspected of causing cancer [Warning Carcinogenicity]P203, P280, P318, P405, 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. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Carc. 2 (50%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Cimetidine Sulfoxide is a metabolite of the H2-receptor antagonist Cimetidine (C441650). Cimetidine Sulfoxide is detected in the blood and urine of patients with kidney diseases.