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Acemetacin
aximeixin · AceMetacin (EMflex) · k-708 · Solart · Emflex · acemix · tv1322 · rantudil
Identifikatoren & physikalische Daten
| CAS No. | 53164-05-9 |
|---|---|
| Summenformel | C21H18ClNO6 |
| Durchschnittliche Molmasse | 415,8 g/mol |
| Monoisotopische Masse | 415,08226498 g/mol |
| SMILES | COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 |
| InChIKey | FSQKKOOTNAMONP-UHFFFAOYSA-N |
| PubChem CID | 1981 |
| ChEMBL | CHEMBL189171 |
| ChEBI | CHEBI:31162 |
| EC No. | 258-403-4 |
| DTXSID | DTXSID7022540 |
| Lokaler Name | Acemetacin |
Chemische & physikalische Eigenschaften
| XLogP | 4,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 94,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 7 |
| Schwere Atome | 29 |
| Formalladung | 0 |
| Komplexität | 620 |
| Arzneimittel | Pharmaceuticals -> Analgesics and anti-inflammatoriesPharmaceuticals -> Listed in ZINC15Pharmaceuticals -> Used in Switzerland |
| Löslichkeit | Slightly soluble>62.4 [ug/mL] (The mean of the results at pH 7.4)Practically insoluble in water, soluble in acetone, slightly soluble in anhydrous ethanol. |
| Human Drugs | Breast FeedingLactationMilk, HumanAnalgesic AgentsAnti-inflammatory Agents, NonsteroidalPharmaceuticals |
| Siedepunkt | 637ºC565.5±50.0 °C(Predicted) |
| Schmelzpunkt | 151.5ºC151.5°C |
| Dissociation Constants | 2.6 |
| Collision Cross Section | 197.64 Ų [M+Na]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]191 Ų [M+H]+ [CCS Type: TW |
| Dichte | 1.2387 (rough estimate) |
| Brechungsindex | 1.6000 (estimate) |
| Lagerbedingungen | Sealed in dry,Store in freezer, under -20°C |
| pKa (Säurekonstante) | 2.60±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Very fine, pale-yellow crystals from pet eth |
| Merck | 14,27 |
| Hauptanwendungen | pharmaceutical (small molecule) |
| InChI | InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) |
| InChIKey | FSQKKOOTNAMONP-UHFFFAOYSA-N |
| SMILES | N1(C(=O)C2=CC=C(Cl)C=C2)C2=C(C=C(OC)C=C2)C(CC(OCC(O)=O)=O)=C1C |
| CAS Datenbank | 53164-05-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 65 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 2 (100%) |
| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)ACEMETACINDILI PositiveDOI:10.1016/j.drudis.2019.09.022 |
| Effects During Pregnancy and Lactation | ◉ Summary of Use during Lactation |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 |
| Zollcode | 29339900 |
| R-Sätze (R) | 26/27/28 |
| Toxizität | LD50 in male, female mice, male, female rats (mg/kg): 55.5, 18.42, 24.2, 30.1 orally34.1, 51.1, 38.1, 28.3 i.v. (Jacobi, Dell) |
| Gefahrensymbole | T+ |
| Sicherheitshinweise (S) | 22-25-36/37/39-45-24/25 |
| Gefahrenklasse | 6.1(a)Acute Tox. 1 InhalationAcute Tox. 2 DermalAcute Tox. 2 Oral |
| Verpackungsgruppe | II |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
Anwendungen & Verwendung
Beschreibung
Acemetacin is used in the treatment of pain and restricted mobility resulting from chronic articular rheumatism, degenerative articular disease, gout, and inflammation of muscle, joints, and tendons. Acemetacin causes less gastrointestinal blood loss than indomethacin. Its anti-inflammatory activity results from liberation of the parent compound, indomethacin.
Verwenden
Cyclo-oxygenase inhibitor; analgesic; anti-inflammatory.