HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Pantoprazole sulfide
PANTOPRAZOLE SULFIDE · Pantoprazole Related CoMpound B · 5-(DifluoroMethoxy)-2-(((3,4-diMethoxypyridin-2-yl)Methyl)thio)-1H-benzo[d]iMidazole · Pantoprazole-2 · pantoprazole sulphide · Pantoprazole Ep Imp B · Pantoprazole Thioether · PantoprazoleSulfide>5-DifluoroMethoxy-2-[(3
Identifikatoren & physikalische Daten
| CAS No. | 102625-64-9 |
|---|---|
| Summenformel | C16H15F2N3O3S |
| Durchschnittliche Molmasse | 367,377 g/mol |
| Monoisotopische Masse | 367,08021878 g/mol |
| SMILES | COc1ccnc(CSc2nc3ccc(OC(F)F)cc3[nH]2)c1OC |
| InChIKey | UKILEIRWOYBGEJ-UHFFFAOYSA-N |
| PubChem CID | 9799341 |
| EC No. | 700-025-3 |
| DTXSID | DTXSID30145418 |
Chemische & physikalische Eigenschaften
| XLogP | 3,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 94,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 8 |
| Frei drehbare Bindungen | 7 |
| Schwere Atome | 25 |
| Formalladung | 0 |
| Komplexität | 424 |
| Schmelzpunkt | 110-118°C |
| Siedepunkt | 526.3±60.0 °C(Predicted) |
| Dichte | 1.43±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,2-8°C |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| pKa (Säurekonstante) | 8.97±0.10(Predicted) |
| Farbe | Off-White to Light Brown |
| BRN | 5358607 |
| Hauptanwendungen | pharmaceutical |
| InChI | InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) |
| InChIKey | UKILEIRWOYBGEJ-UHFFFAOYSA-N |
| SMILES | C1(SCC2=NC=CC(OC)=C2OC)NC2=CC(OC(F)F)=CC=C2N=1 |
| CAS Datenbank | 102625-64-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, 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.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Status: Cease Manufacture Update: 01-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/5658 |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Zollcode | 2933399090 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
A metabolite of Pantoprazole, an antiulcerative, gastric pump inhibitor