HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Piretanid
Arlix · ARELIX · DiuMax · Tauliz · hoe-118 · HOE 118 · Eurelix · S 734118
Identifikatoren & physikalische Daten
| CAS No. | 55837-27-9 |
|---|---|
| Summenformel | C17H18N2O5S |
| Durchschnittliche Molmasse | 362,4 g/mol |
| Monoisotopische Masse | 362,09364285 g/mol |
| SMILES | NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1 |
| InChIKey | UJEWTUDSLQGTOA-UHFFFAOYSA-N |
| PubChem CID | 4849 |
| ChEMBL | CHEMBL349803 |
| ChEBI | CHEBI:32015 |
| EC No. | 259-852-9 |
| DTXSID | DTXSID2023488 |
| Lokaler Name | Piretanid |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 118 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 7 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 25 |
| Formalladung | 0 |
| Komplexität | 564 |
| LogP (Verteilungskoeffizient) | 3.92 |
| Schmelzpunkt | 225-227° |
| Siedepunkt | 253°C (rough estimate) |
| Dichte | 1.3049 (rough estimate) |
| Brechungsindex | 1.6510 (estimate) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Very slightly soluble in water, sparingly soluble in anhydrous ethanol. It shows polymorphism (5.9). |
| pKa (Säurekonstante) | 10.22±0.60(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Pale-yellow platelets from MeOH (aq) |
| Hauptanwendungen | pharmaceutical (small molecule) |
| InChI | 1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23) |
| InChIKey | UJEWTUDSLQGTOA-UHFFFAOYSA-N |
| SMILES | [S](=O)(=O)(N)c1c(c(cc(c1)C(=O)O)N3CCCC3)Oc2ccccc2 |
| CAS Datenbank | 55837-27-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.H412 (66.7%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P273, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 1 of 3 reports by companies.There is 1 notification provided by 2 of 3 reports by companies with hazard statement code(s).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. |
|---|---|
| Hazard Classes and Categories | Aquatic Chronic 3 (66.7%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Toxizität | LD50 in rats, mice (mg/kg): 5601, 3672 orally (Merkel) |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
High-ceiling loop diuretic; structurally related to Bumetanide (B689550). Diuretic.