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Domperidon
DOMPERIDONE BASE · Domperidon · Domperidone powder · kw-5338 · MOTILIUM · 5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one · gj · Evoxin
Identifikatoren & physikalische Daten
| CAS No. | 57808-66-9 |
|---|---|
| Summenformel | C22H24ClN5O2 |
| Durchschnittliche Molmasse | 425,9 g/mol |
| Monoisotopische Masse | 425,16185269 g/mol |
| SMILES | O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1 |
| InChIKey | FGXWKSZFVQUSTL-UHFFFAOYSA-N |
| PubChem CID | 3151 |
| ChEMBL | CHEMBL219916 |
| ChEBI | CHEBI:31515 |
| EC No. | 260-968-7 |
| DTXSID | DTXSID1045116 |
| Lokaler Name | Domperidon |
Chemische & physikalische Eigenschaften
| XLogP | 3,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 67,9 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 30 |
| Formalladung | 0 |
| Komplexität | 655 |
| Arzneimittel | Pharmaceuticals -> Used in SwitzerlandPharmaceuticals -> Listed in ZINC15 |
| LogP (Verteilungskoeffizient) | 2.43.45 |
| Löslichkeit | 9.25e-02 g/L50.4 [ug/mL] (The mean of the results at pH 7.4)DMSO: >10 mg/mLSlightly soluble in water. |
| Human Drugs | Breast FeedingLactationMilk, HumanAntiemeticsDopamine AntagonistsGalactogoguesGastrointestinal Agents |
| Animal Drugs | Active Ingredients (domperidone) -> FDA Greenbook |
| Schmelzpunkt | 242.5 °C240-244°C |
| Physical Description | Solid |
| Dissociation Constants | 7.9 |
| Collision Cross Section | 201.8 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]199.16 Ų [M+H]+ [CCS Type: TW |
| Dichte | 1.2904 (rough estimate) |
| Brechungsindex | 1.5400 (estimate) |
| Lagerbedingungen | Store at RT |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | pKa 7.90 (Uncertain) |
| Farbe | white |
| Merck | 14,3418 |
| Stabilität | Stable. Incompatible with strong oxidizing agents. |
| Hauptanwendungen | pharmaceutical (small molecule) |
| InChI | 1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30) |
| InChIKey | FGXWKSZFVQUSTL-UHFFFAOYSA-N |
| SMILES | C1(=O)N(C2CCN(CCCN3C(=O)NC4=CC=CC=C43)CC2)C2=CC=C(Cl)C=C2N1 |
| CAS Datenbank | 57808-66-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 0.9% (1 of 108) of reports.WarningH361 (89.8%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]P203, P280, P318, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 108 reports by companies from 6 notifications to the ECHA C&L Inventory. |
|---|---|
| Weitere Sicherheitsinformationen | IMAP assessments - 2H-Benzimidazol-2-one, 5-chloro-1-[1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-dihydro-: Human health tier I assessment |
| Hazard Classes and Categories | Repr. 2 (89.8%) |
| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)DomperidoneDILI PositiveDOI:10.1016/j.drudis.2019.09.022 |
| Effects During Pregnancy and Lactation | ◉ Summary of Use during Lactation |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29333990 |
| RTECS-Nr. | DE2275900 |
| R-Sätze (R) | 62-63 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Repr. 2 |
Anwendungen & Verwendung
Verwenden
A novel peripheral dopamine receptor antagonist that does not cross the blood-brain barrier; anti-emetic. Domperidone(Motilium) is a dopamine blocker and an antidopaminergic reagent.