Product Details of [ 348098-29-3 ]
| CAS No. : | 348098-29-3 | MDL No. : | MFCD07375142 |
| Formula : | C5H7BN2O2S | Boiling Point : | – |
| Linear Structure Formula : | – | InChI Key : | SLNVTXVTMQIKCE-UHFFFAOYSA-N |
| M.W : | 170.00 | Pubchem ID : | 2763263 |
| Synonyms : | |||
Computed Properties of [ 348098-29-3 ]
| TPSA :Topological Polar Surface Area | 91.5 | H-Bond Acceptor Count : | 5 |
| XLogP3 : | – | H-Bond Donor Count : | 2 |
| SP3 : | 0.20 | Rotatable Bond Count : | 2 |
Safety of [ 348098-29-3 ]
| Signal Word: | Warning | Class | N/A |
| Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
| Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
| GHS Pictogram: | |||
Application In Synthesis of [ 348098-29-3 ]
- Upstream synthesis route of [ 348098-29-3 ]
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 73% | Stage #1: With n-butyllithium In tetrahydrofuran at -78℃; for 1.00 h; Inert atmosphere Stage #2: at -78℃; for 4.00 h; |
Step 2: Synthesis of 2-(methylthio)pyrimidin-5-yl-5-boronic acid To a stirred solution of 5-bromo-2-(methylthio)pyrimidine (0.05 g, 0.241 mmol) in THF (10 mL) at -78° C. was added n-Butyl lithium (0.15 mL, 0.36 mmol, 2.5M in hexane) under nitrogen and stirred for 1 h at the same temperature. Triisopropyl borate (0.068 g, 0.361 mmol) was then added drop wise to the reaction mixture, stirred for 4 h at -78° C. Progress of reaction was monitored by TLC. After completion reaction mass was quenched with ice cold water and partitioned between saturated NH4Cl solution and EtOAc. The organic layer was washed with brine, dried over sodium sulphate and concentrated under reduced pressure to give 2-(methylthio)pyrimidin-5-yl-5-boronic acid (0.03 g, 73percent) as off-white solid. MS: 171.1 [M++1] |