HuagongsheHuagongshe Chemistry Print Report · For research reference only
Diethyl benzylpiperazinomethylphosphonate
diethyl benzylpiperazinomethylphosphonate · Phosphonic acid, [[4-(phenylmethyl)-1-piperazinyl]methyl]-, diethyl ester (9CI)
Identifiers & Physical Properties
| CAS No. | 157524-19-1 |
|---|---|
| Molecular formula | C16H27N2O3P |
| Average molar mass | 326.37 g/mol |
| Monoisotopic mass | 326.17592973 g/mol |
| SMILES | CCOP(=O)(CN1CCN(Cc2ccccc2)CC1)OCC |
| InChIKey | CPQDHKDKVMESSV-UHFFFAOYSA-N |
| PubChem CID | 190878 |
| DTXSID | DTXSID00166276 |
Chemical & Physical Properties
| XLogP | 1.6 |
|---|---|
| Topological polar surface area | 42 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 8 |
| Heavy atoms | 22 |
| Formal charge | 0 |
| Complexity | 343 |
| Boiling point | 426.3±35.0 °C(Predicted) |
| Density | 1.122±0.06 g/cm3(Predicted) |
| pKa (acidity coefficient) | 6.62±0.10(Predicted) |