HuagongsheHuagongshe Chemistry Print Report · For research reference only
Diethyl benzylpiperazinomethylbenzylphosphonate
diethyl benzylpiperazinomethylbenzylphosphonate · Phosphonic acid, [[4-[[4-(phenylmethyl)-1-piperazinyl]methyl]phenyl]methyl]-, diethyl ester (9CI)
Identifiers & Physical Properties
| CAS No. | 157524-21-5 |
|---|---|
| Molecular formula | C23H33N2O3P |
| Average molar mass | 416.5 g/mol |
| Monoisotopic mass | 416.22287992 g/mol |
| SMILES | CCOP(=O)(Cc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1)OCC |
| InChIKey | UYHITTYDLWDQLB-UHFFFAOYSA-N |
| PubChem CID | 190879 |
| DTXSID | DTXSID60166277 |
Chemical & Physical Properties
| XLogP | 2.8 |
|---|---|
| Topological polar surface area | 42 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 10 |
| Heavy atoms | 29 |
| Formal charge | 0 |
| Complexity | 486 |
| Boiling point | 531.580±50.00 °C(Press: 760.00 Torr)(predicted) |
| Density | 1.143±0.06 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa (acidity coefficient) | 6.776±0.10(predicted) |