HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-(pyridin-3-yl)-1H-1,3-benzodiazole
2-(3-PYRIDYL)-1H-BENZIMID · 2-(3-Pyridyl)benzimidazole,97% · 2-(3-Pyridyl)-1H-benzimidazole · 2-(3-pyridinyl)-1H-Benzimidazole · 2-Pyridin-3-yl-1H-benzoimidazole · 2-(3-pyridinyl)-3aH-benzimidazole · 1H-Benzimidazole, 2-(3-pyridinyl)- · 2-(3-Pyridyl)-1H-benzimidazole 97%
Identifikatoren & physikalische Daten
| CAS No. | 1137-67-3 |
|---|---|
| Summenformel | C12H9N3 |
| Durchschnittliche Molmasse | 195,22 g/mol |
| Monoisotopische Masse | 195,0796473 g/mol |
| SMILES | c1cncc(-c2nc3ccccc3[nH]2)c1 |
| InChIKey | BOUOQESVDURNSB-UHFFFAOYSA-N |
| PubChem CID | 247635 |
| ChEMBL | CHEMBL83103 |
| EC No. | 626-387-1 |
| DTXSID | DTXSID40289655 |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 41,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 219 |
| Schmelzpunkt | 253-257 °C(lit.) |
| Siedepunkt | 430.1±47.0 °C(Predicted) |
| Dichte | 1.270±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMF: 10 mg/mlDMSO: 10 mg/mlEthanol: 15 mg/mlEthanol:PBS (pH 7.2) (1:3): 0.25 mg/ml |
| Aggregatzustand | A crystalline solid |
| pKa (Säurekonstante) | 10.89±0.10(Predicted) |
| InChI | 1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) |
| InChIKey | BOUOQESVDURNSB-UHFFFAOYSA-N |
| SMILES | c1cncc(c1)-c2nc3ccccc3[nH]2 |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (90.9%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (90.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| R-Sätze (R) | 22-37/38-41 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-36/37/39 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
2-(3-pyridyl)-Benzimidazole is a synthetic intermediate useful for pharmaceutical synthesis.