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1,4-Bis[(4-chlorophenyl)phenylmethyl]piperazine
Cetirizine -EP-Imp-D · USP Cetirizine Dimer · Cetirizine IMpurity D · Cetirizine Impurity97 · Cetirizine Impurity 12 · Meclozine EP Impurity F · Buclizine EP Impurity A HCl · Cetirizine Impurity 12 Monomer
![Molekülstruktur von 1,4-Bis[(4-chlorophenyl)phenylmethyl]piperazine](/img/chemical/413327.png)
Identifikatoren & physikalische Daten
| CAS No. | 346451-15-8 |
|---|---|
| Summenformel | C30H28Cl2N2 |
| Durchschnittliche Molmasse | 487,5 g/mol |
| Monoisotopische Masse | 486,1629543 g/mol |
| SMILES | Clc1ccc(C(c2ccccc2)N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 |
| InChIKey | DLEQNCKNBPYHEY-UHFFFAOYSA-N |
| PubChem CID | 413327 |
| EC No. | 642-012-4 |
Chemische & physikalische Eigenschaften
| XLogP | 7,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 6,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 34 |
| Formalladung | 0 |
| Komplexität | 527 |
| Schmelzpunkt | >180°C (dec.) |
| Siedepunkt | 270-275 °C(Press: 1 Torr) |
| Dichte | 1.228±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Hygroscopic, Refrigerator, Under inert atmosphere |
| Löslichkeit | Chloroform (Slightly, Heated, Sonicated), DMSO (Slightly, Heated), Methanol (Slightly) |
| pKa (Säurekonstante) | 5.85±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White |
| Stabilität | Hygroscopic |
| Hauptanwendungen | pharmaceuticalpharmaceutical small molecule |
| InChI | 1S/C30H28Cl2N2.2ClH/c31-27-15-11-25(12-16-27)29(23-7-3-1-4-8-23)33-19-21-34(22-20-33)30(24-9-5-2-6-10-24)26-13-17-28(32)18-14-26/h1-18,29-30H,19-22H22*1H |
| InChIKey | DLEQNCKNBPYHEY-UHFFFAOYSA-N |
| SMILES | Clc1ccc(cc1)C(N3CCN(CC3)C(c5ccc(cc5)Cl)c4ccccc4)c2ccccc2.Cl.Cl |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
1,4-Bis[(4-chlorophenyl)phenylmethyl]piperazine is an impurity of Buclizine (B689450), an antiemetic agent.