HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Tienilinsure
Tienilic · Tienilic Acid - Ticrynafan · ticrex · fr3068 · ce3624 · ANP 362 · anp3624 · diflurex
Identifikatoren & physikalische Daten
| CAS No. | 40180-04-9 |
|---|---|
| Summenformel | C13H8Cl2O4S |
| Durchschnittliche Molmasse | 331,2 g/mol |
| Monoisotopische Masse | 329,9520351 g/mol |
| SMILES | O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl |
| InChIKey | AGHANLSBXUWXTB-UHFFFAOYSA-N |
| PubChem CID | 38409 |
| ChEMBL | CHEMBL267744 |
| ChEBI | CHEBI:9590 |
| EC No. | 254-826-3 |
| DTXSID | DTXSID4023670 |
| Lokaler Name | Tienilinsure |
Chemische & physikalische Eigenschaften
| XLogP | 4,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 91,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 20 |
| Formalladung | 0 |
| Komplexität | 379 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 148-149oC |
| Siedepunkt | 534.6±50.0 °C(Predicted) |
| Dichte | 1.532 |
| Lagerbedingungen | -20°C |
| Löslichkeit | DMSO: soluble5mg/mL (clear solution) |
| pKa (Säurekonstante) | 2.79±0.10(Predicted) |
| Aggregatzustand | powder |
| Farbe | white to beige |
| InChI | InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17) |
| InChIKey | AGHANLSBXUWXTB-UHFFFAOYSA-N |
| SMILES | C(O)(=O)COC1=CC=C(C(C2SC=CC=2)=O)C(Cl)=C1Cl |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, 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 | STOT SE 3 (100%) |
| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)TicrynafenvMost-DILI-concern8WithdrawnDOI:10.1016/j.drudis.2016.02.015 |
| Wassergefährdungsklasse (WGK) | 3 |
| RTECS-Nr. | AG9300000 |
| R-Sätze (R) | 22 |
| Toxizität | LD50 in mice (mg/kg): 225 i.v., 1275 orally (US 3758506) |
| Gefahrensymbole | Xn |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
A heterocycloc derivative of phenoxyacetic Acid. Uses as a diuretic, uricosuric, anhtihypertensive