HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-(4-Fluorobenzyl)piperazine
AKOS B004011 · AKOS BBS-00003644 · BUTTPARK 36\08-54 · ART-CHEM-BB B004011 · TIMTEC-BB SBB003604 · 1-(4-FLUOROBENZYL)PIPERAZINE · 1-(4-Fluorobenzyl)piperazine97% · 1-(4-Fluorobenzyl)piperazine 97%
Identifikatoren & physikalische Daten
| CAS No. | 70931-28-1 |
|---|---|
| Summenformel | C11H15FN2 |
| Durchschnittliche Molmasse | 194,25 g/mol |
| Monoisotopische Masse | 194,1219267 g/mol |
| SMILES | Fc1ccc(CN2CCNCC2)cc1 |
| InChIKey | OOSZCNKVJAVHJI-UHFFFAOYSA-N |
| PubChem CID | 796563 |
| ChEMBL | CHEMBL4216642 |
| EC No. | 627-365-4 |
| DTXSID | DTXSID90355314 |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 15,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 161 |
| Arzneimittel | DEA NFLIS-Drug Category -> Piperazines (Stimulant) |
| Schmelzpunkt | 64 °C |
| Siedepunkt | 112-114°C 2mm |
| Dichte | 1.103 |
| Brechungsindex | 1.5255-1.5275 |
| Flammpunkt | 122℃ |
| Lagerbedingungen | 2-8°C, protect from light |
| pKa (Säurekonstante) | 9.13±0.10(Predicted) |
| Aggregatzustand | solid |
| InChI | 1S/C11H15FN2/c12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14/h1-4,13H,5-9H2 |
| InChIKey | OOSZCNKVJAVHJI-UHFFFAOYSA-N |
| SMILES | Fc1ccc(CN2CCNCC2)cc1 |
| CAS Datenbank | 70931-28-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (84%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 50 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (84%) |
| Wassergefährdungsklasse (WGK) | 2 |
| UN-Transportnummer | 3263 |
| Zollcode | 29335990 |
| R-Sätze (R) | 22-36/37/38-20/21/22 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 26-36-36/37/39 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Precursor involved in the synthesis of a variety of biologically active molecules including:• ;Chemokine antagonists1• ;Pyrido[1,2-a]benzimidazoles with cytotoxic and antiplasmodial activity2• ;Pyrimidine derivatives as cholinesterase and Aβ-aggregation inhibitors3• ;Chlorokojic acid derivatives with antibacterial and antiviral activities4• ;EGFR and Aurora A kinase inhibitors5• ;Neurokinin-2 receptor antagonists6