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Trimebutine
3,4,5-TRIMETHOXYBENZOIC ACID 2-[DIMETHYLAMINO]-2-PHENYLBUTYL ESTER · Mebutin · TRIMEBUTIN · TRIMEBUTINE · API Trimebutine · trimebutine free base · Trimebutine USP/EP/BP · Trimebutine hydrochloride
Identifikatoren & physikalische Daten
| CAS No. | 39133-31-8 |
|---|---|
| Summenformel | C22H29NO5 |
| Durchschnittliche Molmasse | 387,5 g/mol |
| Monoisotopische Masse | 387,20457303 g/mol |
| SMILES | CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C |
| InChIKey | LORDFXWUHHSAQU-UHFFFAOYSA-N |
| PubChem CID | 5573 |
| ChEMBL | CHEMBL190044 |
| ChEBI | CHEBI:94458 |
| EC No. | 254-309-2 |
| DTXSID | DTXSID4023707 |
Chemische & physikalische Eigenschaften
| XLogP | 4 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,2 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 10 |
| Schwere Atome | 28 |
| Formalladung | 0 |
| Komplexität | 466 |
| Löslichkeit | InsolubleChloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Very Slightly)10g/L |
| Schmelzpunkt | 78-8278-80°C |
| Collision Cross Section | 191.12 Ų [M+Na]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]177.75 Ų [M+H-H2O]+ [CCS Type: TW197.43 Ų [M+H]+ [CCS Type: TW193.19 Ų [M+K]+ [CCS Type: TW |
| Siedepunkt | 513.42°C (rough estimate) |
| Dichte | 1.1998 (rough estimate) |
| Brechungsindex | 1.5614 (estimate) |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 7.29±0.50(Predicted) |
| Farbe | White to Off-White |
| Merck | 14,9699 |
| Hauptanwendungen | forensics and toxicologypharmaceutical (small molecule)veterinary |
| InChI | 1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3 |
| InChIKey | LORDFXWUHHSAQU-UHFFFAOYSA-N |
| SMILES | CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(N(C)C)c2ccccc2 |
| CAS Datenbank | 39133-31-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 61.5% (8 of 13) of all reports.WarningH302 (23.1%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (30.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]H332 (30.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]H413 (15.4%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]P261, P264, P270, P271, P273, 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 13 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 8 of 13 reports by companies.There are 4 notifications provided by 5 of 13 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. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 3,4,5-trimethoxy-, 2-(dimethylamino)-2-phenylbutyl esterStatus: Active Update: 23-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25765 |
| Hazard Classes and Categories | Acute Tox. 4 (23.1%)Acute Tox. 4 (30.8%)Aquatic Chronic 4 (15.4%) |
| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)TrimebutineDILI PositiveDOI:10.1016/j.drudis.2019.09.022 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2922.19.0900 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Trimebutine is an agonist of peripheral mu, kappa and delta opiate receptors, used as spasmolytic agent for treatment of both acute and chronic abdominal pain.