HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-Benzyl-1H-imidazol
1-BENZYL-1H-IMIDAZOLE · BENZYLIMIDAZOLE · 1-BENZYLIMIDAZOLE · AKOS BBS-00000222 · N-Benzylimidazole · TIMTEC-BB SBB003990 · RARECHEM AQ NN 0036 · Imidazole, 1-benzyl-
Identifikatoren & physikalische Daten
| CAS No. | 4238-71-5 |
|---|---|
| Summenformel | C10H10N2 |
| Durchschnittliche Molmasse | 158,2 g/mol |
| Monoisotopische Masse | 158,08439832 g/mol |
| SMILES | c1ccc(Cn2ccnc2)cc1 |
| InChIKey | KKKDZZRICRFGSD-UHFFFAOYSA-N |
| PubChem CID | 77918 |
| ChEMBL | CHEMBL14192 |
| EC No. | 224-200-4 |
| DTXSID | DTXSID60195183 |
| Lokaler Name | 1-Benzyl-1H-imidazol |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 130 |
| Stoffklassen | Nitrogen Compounds -> Imidazoles |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| Schmelzpunkt | 68-70 °C68-70 °C(lit.) |
| Dampfdruck | 0.00021 [mmHg] |
| Physical Description | White or cream colored crystalline powder[Alfa Aesar MSDS] |
| Dissociation Constants | 6.7 |
| Siedepunkt | 310 °C(lit.) |
| Dichte | 1.2419 (rough estimate) |
| Brechungsindex | 1.6392 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMF: >530 μg/mlDMSO: >560 μg/mlEthanol: >500 μg/mlPBS pH 7.2: >6.5 mg/mlinsoluble |
| pKa (Säurekonstante) | 6.79±0.10(Predicted) |
| Aggregatzustand | Crystals |
| Farbe | Brownish |
| BRN | 114571 |
| InChI | 1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2 |
| InChIKey | KKKDZZRICRFGSD-UHFFFAOYSA-N |
| SMILES | C(c1ccccc1)n2ccnc2 |
| CAS Datenbank | 4238-71-5(CAS DataBase Reference) |
| NIST chemische Informationen | 1H-Imidazole, 1-(phenylmethyl)-(4238-71-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Gefahrenübersicht | Inhibits human thromboxane synthetase. [ChemIDplus] A skin and strong eye irritant[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| F | 10 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29332900 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
1-Benzylimidazole acts as an inducer of various cytochrome P-450 isozymes and inhibitor of thromboxane A2 synthase. 1-Benzylimidazole has been used to prepare cyclodextrin-ionic liquid polymer (βCD-BIMOTs-TDI)