HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-(1,3-Benzodioxol-5-yl)pyrimidin-2-amine
4-(1,3-BENZODIOXOL-5-YL)-2-PYRIMIDINAMINE · 4-(1,3-BENZODIOXOL-5-YL)-2-PYRIMIDINYLAMINE · 2-Pyrimidinamine, 4-(1,3-benzodioxol-5-yl)- · 4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-amine
Identifiers & Physical Properties
| CAS No. | 685106-65-4 |
|---|---|
| Molecular formula | C11H9N3O2 |
| Average molar mass | 215.21 g/mol |
| Monoisotopic mass | 215.06947654 g/mol |
| SMILES | Nc1nccc(-c2ccc3c(c2)OCO3)n1 |
| InChIKey | TYPNCFKVEIHZOY-UHFFFAOYSA-N |
| PubChem CID | 1477767 |
Chemical & Physical Properties
| XLogP | 1.3 |
|---|---|
| Topological polar surface area | 70.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 1 |
| Heavy atoms | 16 |
| Formal charge | 0 |
| Complexity | 251 |
| Boiling point | 473.3±55.0 °C(Predicted) |
| Density | 1.391±0.06 g/cm3(Predicted) |
| pKa (acidity coefficient) | 3.82±0.10(Predicted) |