HuagongsheHuagongshe Chemistry Print Report · For research reference only
1-Phenyl-1,5,6,7-tetrahydro-pyrazolo[4,3-b]pyridine-4-carboxylic acid tert-butyl ester
1-Phenyl-1,5,6,7-tetrahydro-pyrazolo[4,3-b]pyridine-4-carboxylic acid tert-butyl ester · 4H-Pyrazolo[4,3-b]pyridine-4-carboxylic acid, 1,5,6,7-tetrahydro-1-phenyl-, 1,1-dimethylethyl ester
![1-Phenyl-1,5,6,7-tetrahydro-pyrazolo[4,3-b]pyridine-4-carboxylic acid tert-butyl ester molecular structure](/img/chemical/91659060.png)
Identifiers & Physical Properties
| CAS No. | 1421312-09-5 |
|---|---|
| Molecular formula | C17H21N3O2 |
| Average molar mass | 299.37 g/mol |
| Monoisotopic mass | 299.16337692 g/mol |
| SMILES | CC(C)(C)OC(=O)N1CCCc2c1cnn2-c1ccccc1 |
| InChIKey | GDARODXQZJSBCK-UHFFFAOYSA-N |
| PubChem CID | 91659060 |
| DTXSID | DTXSID501114447 |
Chemical & Physical Properties
| XLogP | 3.1 |
|---|---|
| Topological polar surface area | 47.4 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 3 |
| Heavy atoms | 22 |
| Formal charge | 0 |
| Complexity | 401 |
| Boiling point | 427.4±24.0 °C(Predicted) |
| Density | 1.18±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | 2.20±0.20(Predicted) |