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5-Chlor-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-on
DoMperidone EP IMpurity A · 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one · 5-Chloro-1-piperidine-4-yl-1,3-dihydro-2H-benzimidazol-2-one · R-29676 · 5-Chloro-1-(p · Domperidone int2 · Domperidone (RC-5) · TIMTEC-BB SBB003137
Identifikatoren & physikalische Daten
| CAS No. | 53786-28-0 |
|---|---|
| Summenformel | C12H14ClN3O |
| Durchschnittliche Molmasse | 251,71 g/mol |
| Monoisotopische Masse | 251,08253975 g/mol |
| SMILES | O=c1[nH]c2cc(Cl)ccc2n1C1CCNCC1 |
| InChIKey | DOAYWDKFDPSTSV-UHFFFAOYSA-N |
| PubChem CID | 104607 |
| ChEMBL | CHEMBL3189082 |
| ChEBI | CHEBI:196094 |
| EC No. | 258-771-6 |
| DTXSID | DTXSID4057764 |
| Lokaler Name | 5-Chlor-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-on |
Chemische & physikalische Eigenschaften
| XLogP | 2,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 44,4 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 306 |
| Arzneimittel | Pharmaceuticals -> Metabolite of Domperidone |
| LogP (Verteilungskoeffizient) | 1.59 |
| Collision Cross Section | 154.04 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Schmelzpunkt | 228-231 °C (lit.) |
| Dichte | 1.323±0.06 g/cm3(Predicted) |
| Dampfdruck | 0Pa at 20℃ |
| Lagerbedingungen | Refrigerator |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly)549mg/L at 20℃ |
| Aggregatzustand | Powder to crystal |
| pKa (Säurekonstante) | 11.12±0.30(Predicted) |
| Farbe | White to Off-White |
| InChI | InChI=1S/C12H14ClN3O/c13-8-1-2-11-10(7-8)15-12(17)16(11)9-3-5-14-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,17) |
| InChIKey | DOAYWDKFDPSTSV-UHFFFAOYSA-N |
| SMILES | C1(=O)N(C2CCNCC2)C2=CC=C(Cl)C=C2N1 |
| LogP (Verteilungskoeffizient) | -0.6 at 20℃ |
| CAS Datenbank | 53786-28-0(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (94.2%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 52 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 28-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/22558 |
| Hazard Classes and Categories | Skin Irrit. 2 (94.2%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339980 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
5-Chloro-1-(4-piperidyl)-2-benzimidazolinone is a metabolite of the gastrokinetic and antinauseant drug Domperidone (D531100).