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4-(4-Chlorphenyl)-4-hydroxy-N,N-dimethyl-α,α-diphenylpiperidin-1-butyramidmonohydrochlorid
LOPERAMIDE HCL · suprasec · imodium · 4-(4-(p-chlorophenyl)-4-hydroxy-1-piperidyl)-n,n-dimethyl-2,2-diphenylbutyra · 4-(4-CHLOROPHENYL)-4-HYDROXY-N,N-DIMETHYL-ALPHA,ALPHA-DIPHENYL-1-PIPERIDINBUTYRAMIDE HYDROCHLORIDE · 4-(4-CHLOROPHENYL)-4-HYDROXY-N,N-DIMETHYL-ALPHA,ALPHA-DIPHENYL-1-PIPERIDINEBUTANAMIDE HYDROCHLORIDE · blox · pj185
Identifikatoren & physikalische Daten
| CAS No. | 34552-83-5 |
|---|---|
| Summenformel | C29H34Cl2N2O2 |
| Durchschnittliche Molmasse | 513,5 g/mol |
| Monoisotopische Masse | 512,19973369 g/mol |
| SMILES | CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.Cl |
| InChIKey | PGYPOBZJRVSMDS-UHFFFAOYSA-N |
| PubChem CID | 71420 |
| ChEMBL | CHEMBL1707 |
| ChEBI | CHEBI:6533 |
| EC No. | 252-082-4 |
| DTXSID | DTXSID00880006 |
| Lokaler Name | 4-(4-Chlorphenyl)-4-hydroxy-N,N-dimethyl-α,α-diphenylpiperidin-1-butyramidmonohydrochlorid |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 43,8 |
|---|---|
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 7 |
| Schwere Atome | 35 |
| Formalladung | 0 |
| Komplexität | 623 |
| Löslichkeit | >77 [ug/mL] (The mean of the results at pH 7.4)Slightly soluble in water, freely soluble in ethanol (96 per cent) and in methanol. |
| Human Drugs | FDA approved drugs -> Active ingredient |
| Collision Cross Section | 219.4 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Schmelzpunkt | 223-225°C |
| Dichte | 1.1905 (rough estimate) |
| Brechungsindex | 1.6100 (estimate) |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | 8.66(at 25℃) |
| Aggregatzustand | Solid |
| Farbe | White to Almost white |
| Merck | 14,5571 |
| Hauptanwendungen | forensics and toxicologypharmaceutical (small molecule) |
| InChI | InChI=1S/C29H33ClN2O2.ClH/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H31H |
| InChIKey | PGYPOBZJRVSMDS-UHFFFAOYSA-N |
| SMILES | C(C(=O)N(C)C)(CCN1CCC(O)(C2C=CC(Cl)=CC=2)CC1)(C1=CC=CC=C1)C1=CC=CC=C1.Cl |
| CAS Datenbank | 34552-83-5(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 106 reports by companies from 5 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Loperamide hydrochloride: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - 1-Piperidinebutanamide, 4-(4-chlorophenyl)-4-hydroxy-N,N-dimethyl-.alpha.,.alpha.-diphenyl-, monohydrochloride: Environment tier I assessment |
| Hazard Classes and Categories | Acute Tox. 3 (100%) |
| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)Loperamide hydrochloridevNo-DILI-concernNo matchDOI:10.1016/j.drudis.2016.02.015 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| Zollcode | 29333990 |
| RTECS-Nr. | TM4960000 |
| R-Sätze (R) | 25 |
| Toxizität | LD50 in mice (mg/kg): 75 s.c.28 i.p.105 orallyin rats (mg/kg): 185 orally (Niemegeers) |
| Gefahrensymbole | T |
| Sicherheitshinweise (S) | 45 |
| Gefahrenklasse | 6.1(b)Acute Tox. 3 Oral |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
Loperamide hydrochloride is a Ca2+ channel protein inhibitor and MOR activator.