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3-(5H-Dibenzo[a,d]cyclohepten-5-yliden)propyl(dimethyl)ammoniumchlorid
CYCLOBENZAPRINE HCL · flexeril · Flexiba · Lisseril · flexiban · Cyclobezaprine HCl · MK130 hydrochloride · Cyclobenzaprine HCI
![Molekülstruktur von 3-(5H-Dibenzo[a,d]cyclohepten-5-yliden)propyl(dimethyl)ammoniumchlorid](/img/chemical/22576.png)
Identifikatoren & physikalische Daten
| CAS No. | 6202-23-9 |
|---|---|
| Summenformel | C20H22ClN |
| Durchschnittliche Molmasse | 311,8 g/mol |
| Monoisotopische Masse | 311,14407738 g/mol |
| SMILES | CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.Cl |
| InChIKey | VXEAYBOGHINOKW-UHFFFAOYSA-N |
| PubChem CID | 22576 |
| ChEMBL | CHEMBL1200636 |
| ChEBI | CHEBI:3997 |
| EC No. | 228-264-4 |
| DTXSID | DTXSID2045105 |
| Lokaler Name | 3-(5H-Dibenzo[a,d]cyclohepten-5-yliden)propyl(dimethyl)ammoniumchlorid |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 3,2 |
|---|---|
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 22 |
| Formalladung | 0 |
| Komplexität | 365 |
| Human Drugs | Breast FeedingLactationMilk, HumanMuscle Relaxants, CentralFDA approved drugs -> Active ingredient |
| Schmelzpunkt | 216-2180C |
| Flammpunkt | 9℃ |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Completely soluble in water≥15.59 mg/mL in DMSO≥5.32 mg/mL in EtOH≥54.3 mg/mL in H2O |
| Aggregatzustand | Solid |
| Farbe | White to Almost white |
| Merck | 14,2713 |
| Hauptanwendungen | pharmaceutical (small molecule) |
| InChI | 1S/C20H21N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H31H |
| InChIKey | VXEAYBOGHINOKW-UHFFFAOYSA-N |
| SMILES | Cl.CN(C)CC\C=C1\c2ccccc2C=Cc3ccccc13 |
| CAS Datenbank | 6202-23-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 1.8% (1 of 55) of reports.DangerH301 (89.1%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P317, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 55 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 1-Propanamine, 3-(5H-dibenzoa,dcyclohepten-5-ylidene)-N,N-dimethyl-, hydrochloride: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - 1-Propanamine, 3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-, hydrochloride: Environment tier I assessment |
| Hazard Classes and Categories | Acute Tox. 3 (89.1%) |
| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)Cyclobenzaprine hydrochloridevLess-DILI-concern5Adverse reactionsDOI:10.1016/j.drudis.2016.02.015 |
| Effects During Pregnancy and Lactation | ◉ Summary of Use during Lactation |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| Zollcode | 29214990 |
| RTECS-Nr. | HP0875000 |
| R-Sätze (R) | 20/21/22-39/23/24/25-23/24/25-11 |
| Toxizität | LD50 in mice (mg/kg): 35 i.v., 250 orally (Metysova) |
| Gefahrensymbole | Xn,T,F |
| Sicherheitshinweise (S) |
Anwendungen & Verwendung
Beschreibung
Cyclobenzaprine is a skeletal muscle relaxant that also has sedative properties. It has been shown to antagonize muscarinic receptors (Kis = 25, 60, and 6 nM for M1, M2, and M3, respectively), serotonin 5-HT2 receptors (Kis = 56 and 330 nM for 5-HT2C and 5-HT2B, respectively), and histamine H1 receptor (IC50 = 20 nM).
Verwenden
Cyclobenzaprine hydrochloride cam be used as muscle relaxant (skeletal).