HuagongsheHuagongshe Chemistry Print Report · For research reference only
6-Nitro-2-(pyridin-3-yl)-1H-benzimidazole
CBI-BB ZERO/000540 · 5-NITRO-2-(3-PYRIDINYL)BENZIMIDAZOLE · 2-(3-PYRIDYL)-5-NITRO-1H-BENZIMIDAZOLE · 1H-BENZIMIDAZOLE,5-NITRO-2-(3-PYRIDINYL) · 5-Nitro-2-pyridin-3-yl-1H-benzoimidazole · 6-nitro-2-(3-pyridinyl)-1H-benzimidazole · 5-Nitro-2-(3-pyridinyl)-1H-benzimidazole · 5-Nitro-2-(pyridin-3-yl)-1H-benzimidazole
Identifiers & Physical Properties
| CAS No. | 145861-59-2 |
|---|---|
| Molecular formula | C12H8N4O2 |
| Average molar mass | 240.22 g/mol |
| Monoisotopic mass | 240.06472551 g/mol |
| SMILES | O=[N+]([O-])c1ccc2nc(-c3cccnc3)[nH]c2c1 |
| InChIKey | IIIXDDOCSBCSNQ-UHFFFAOYSA-N |
| PubChem CID | 617536 |
| ChEMBL | CHEMBL159327 |
| DTXSID | DTXSID90347052 |
Chemical & Physical Properties
| XLogP | 2.4 |
|---|---|
| Topological polar surface area | 87.4 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 1 |
| Heavy atoms | 18 |
| Formal charge | 0 |
| Complexity | 320 |
| Solubility | >36 [ug/mL] (The mean of the results at pH 7.4) |
| Melting point | 242-244℃ |
| Boiling point | 518.9±56.0 °C(Predicted) |
| Density | 1.451±0.06 g/cm3(Predicted) |
| pKa (acidity coefficient) | 8.48±0.10(Predicted) |
| CAS DataBase Reference | 145861-59-2(CAS DataBase Reference) |