HuagongsheHuagongshe Chemistry Print Report · For research reference only
tert-Butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydro-1H-pyrrole-1-carboxylate
TERT-BUTYL 3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXYLATE · tert-butyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydro-1H-pyrrole-1-carboxylate · (containing ca. 50% 4,5-dihydro isomer) · 1-Boc-2,5-dihydropyrrole-3-boronic Acid Pinacol Ester · 1-Boc-2,5-Dihydro-1H-pyrrole-3-boronic acid pinacol ester · tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl · N-Boc-2,5-Dihydro-1H-pyrrole-3-boronic acid pinacol ester · (1-(TERT-BUTOXYCARBONYL)-2,5-DIHYDRO-1H-PYRROL-3-YL)BORONIC ACID PINACOL ESTER
Identifiers & Physical Properties
| CAS No. | 212127-83-8 |
|---|---|
| Molecular formula | C15H26BNO4 |
| Average molar mass | 295.18 g/mol |
| Monoisotopic mass | 295.1954885 g/mol |
| SMILES | CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1 |
| InChIKey | OIZXJJIHVIYNKZ-UHFFFAOYSA-N |
| PubChem CID | 15836637 |
| DTXSID | DTXSID90578748 |
Chemical & Physical Properties
| Topological polar surface area | 48 |
|---|---|
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 3 |
| Heavy atoms | 21 |
| Formal charge | 0 |
| Complexity | 449 |
| Boiling point | 330.5±52.0 °C(Predicted) |
| Density | 1.06±0.1 g/cm3(Predicted) |
| Storage conditions | Inert atmosphere,Store in freezer, under -20°C |
| pKa (acidity coefficient) | -1.18±0.40(Predicted) |
| Physical state | solid |
| Color | Off-white to light yellow |
| InChI | InChI=1S/C15H26BNO4/c1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16/h8H,9-10H2,1-7H3 |
| InChIKey | OIZXJJIHVIYNKZ-UHFFFAOYSA-N |
| SMILES | N1(C(OC(C)(C)C)=O)CC=C(B2OC(C)(C)C(C)(C)O2)C1 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302+H312+H332-H315-H319-H335 |
| GHS precautionary statements | P280-P301+P312-P304+P340 |
| Customs code | 2933998090 |
Safety & Regulations
| Customs code | 2933998090 |
|---|---|
| Signal word | Warning |
| GHS pictogram | GHS07 |
| GHS hazard statements | H302+H312+H332-H315-H319-H335 |
| GHS precautionary statements | P280-P301+P312-P304+P340 |
Applications & Uses
Uses
1-Boc-2,5-Dihydro-1H-pyrrole-3-boronic acid, pinacol ester can be used in the synthesis of series of kinase inhibitors.