HuagongsheHuagongshe Chemistry Print Report · For research reference only
tert-Butyl 6-iodo-3,4-dihydroisoquinoline-2(1H)-carboxylate
N-BOC-6-IODO-3,4-DIHYDROISOQUINOLINE · 2-Boc-6-iodo-1,2,3,4-tetrahydroisoquinoline · tert-Butyl 6-iodo-3,4-dihydroisoquinoline-2(1h)-carboxylate · 6-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester · 2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-6-iodo-, 1,1-dimethylethyl ester
Identifiers & Physical Properties
| CAS No. | 1008517-84-7 |
|---|---|
| Molecular formula | C14H18INO2 |
| Average molar mass | 359.2 g/mol |
| Monoisotopic mass | 359.03822682 g/mol |
| SMILES | CC(C)(C)OC(=O)N1CCc2cc(I)ccc2C1 |
| InChIKey | PGOBTROTHMDANQ-UHFFFAOYSA-N |
| PubChem CID | 67006753 |
| DTXSID | DTXSID70736208 |
Chemical & Physical Properties
| XLogP | 3.3 |
|---|---|
| Topological polar surface area | 29.5 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 2 |
| Heavy atoms | 18 |
| Formal charge | 0 |
| Complexity | 313 |
| Boiling point | 392.3±42.0 °C(Predicted) |
| Density | 1.518±0.06 g/cm3(Predicted) |
| pKa (acidity coefficient) | -1.57±0.20(Predicted) |