HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-(o-Chlorbenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridiniumchlorid
TICLOPIDINE HCL · Soper · tiklid · 53-32c · 4-c-32 · ticlid · Tiklyd · ticlodix
![Molekülstruktur von 5-(o-Chlorbenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridiniumchlorid](/img/chemical/65335.png)
Identifikatoren & physikalische Daten
| CAS No. | 53885-35-1 |
|---|---|
| Summenformel | C14H15Cl2NS |
| Durchschnittliche Molmasse | 300,2 g/mol |
| Monoisotopische Masse | 299,03022584 g/mol |
| SMILES | Cl.Clc1ccccc1CN1CCc2sccc2C1 |
| InChIKey | MTKNGOHFNXIVOS-UHFFFAOYSA-N |
| PubChem CID | 65335 |
| ChEMBL | CHEMBL1717 |
| EC No. | 258-837-4 |
| DTXSID | DTXSID80202141 |
| Lokaler Name | 5-(o-Chlorbenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridiniumchlorid |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 31,5 |
|---|---|
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 18 |
| Formalladung | 0 |
| Komplexität | 261 |
| Löslichkeit | 2.9 [ug/mL] (The mean of the results at pH 7.4)Sparingly soluble in water and in anhydrous ethanol, very slightly soluble in ethyl acetate.Soluble to 100 mM in water and to 100 mM in DMSO. |
| Human Drugs | FDA approved drugs -> Active ingredient |
| Collision Cross Section | 154.8 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Schmelzpunkt | 205°C |
| Dichte | 1.37 g/cm3 |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| pKa (Säurekonstante) | 7.64(at 25℃) |
| Aggregatzustand | Solid |
| Farbe | White |
| Merck | 14,9421 |
| Hauptanwendungen | forensics and toxicologypharmaceutical (small molecule)veterinary |
| InChI | InChI=1S/C14H14ClNS.ClH/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H21H |
| InChIKey | MTKNGOHFNXIVOS-UHFFFAOYSA-N |
| SMILES | C12C=CSC=1CCN(CC1C=CC=CC=1Cl)C2.Cl |
| CAS Datenbank | 53885-35-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 208 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Weitere Sicherheitsinformationen | IMAP assessments - Thieno[3,2-c]pyridine, 5-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-, hydrochloride: Environment tier I assessment |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)Ticlopidine hydrochloridevMost-DILI-concern4Warnings & precautionsDOI:10.1016/j.drudis.2016.02.015 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2934990002 |
| RTECS-Nr. | XJ9089100 |
| R-Sätze (R) | 22-36/37/38 |
| Toxizität | LD50 in mice (mg/kg/24 hrs): 55 i.v.>300 orally (Castaigne) |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 36-37/39-26 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
Ticlopidine hydrochloride is a selective P2Y12 receptor antagonist. It inhibits ADP-induced platelet aggregation and displays antithrombotic activity following oral administration in vivo.