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CAS No. : | 226942-29-6 | MDL No. : | MFCD07374370 |
Formula : | C9H10BrN | Boiling Point : | 283°C at 760 mmHg |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 212.09 | Pubchem ID : | 15885183 |
Synonyms : |
|
TPSA :Topological Polar Surface Area | 12 | H-Bond Acceptor Count : | 1 |
XLogP3 : | 2 | H-Bond Donor Count : | 1 |
SP3 : | 0.33 | Rotatable Bond Count : | 0 |
Signal Word: | Warning | Class | N/A |
Precautionary Statements: | P261-P280-P305 P351 P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
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Yield | Reaction Conditions | Operation in experiment |
---|---|---|
22% | With water; sodium carbonate In methanolHeating / reflux | To a solution of methanol (20 mL) and saturated sodium carbonate solution (20 mL) are added a mixture of l-(6-Bromo-3,4-dihydro-lH-isoquinolin-2-yl)-2,2,2-trifluoro- ethanone and l-(8-bromo-3,4-dihydro-lH-isoquinolin-2-yl)-2,2,2-trifluoro-ethanone (3 g, 9.7 mmol). The reaction mixture is refluxed overnight, concentrated and the residue is extracted with dichloromethane. The combined organic layers are washed with water and brine, dried over sodium sulfate and the solvent is evaporated. The crude product is purified by column chromatography (silica gel, 230-400 mesh) using 0-2percent methanol in chloroform as eluent to obtain 8-bromo-l,2,3,4-tetrahydro-isoquinoline as colorless viscous oil (first fraction, 0.45 g, 22percent) and 6-Bromo-l,2,3,4-tetrahydro-isoquinoline as white solid (second fraction, 1.0 g, 48percent). MS m/z 211.9 (M+l) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67.2% | at 10 - 35℃; for 1.50 h; | NaBH4 (3.46 g, 91.51 mmol) was slowly added to a mixture of 6-bromoisoquinoline (4.76 g, 22.88 mmol) and acetic acid (90 mL) at room temperature, and the mixture was stirred at room temperature for 1.5 hr. To the reaction mixture was added water, and the mixture was adjusted to pH 8 with 8N aqueous sodium hydroxide solution. The mixture was extracted 3 times with ethyl acetate/THF mixed solution (3:1). The organic layer was washed with water, dried over magnesium sulfate, and the solvent was evaporated under reduced pressure. The residue was purified by silica gel column chromatography (NH, solvent gradient; 20→90percent ethyl acetate/hexane) to give 6-bromo-1,2,3,4-tetrahydroisoquinoline (3.26 g, 15.37 mmol, 67.2percent) as a colorless oil. 1H NMR (300 MHz, CDCl3):δ 1.63(1H,s), 2.77(2H,t,J=6.0 Hz), 3.11(2H,t,J=5.9 Hz), 3.95(2H,s), 6.85-6.90(1H,m), 7.21-7.26(2H,m). |
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