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CAS No. : | 851768-35-9 | MDL No. : | MFCD11111683 |
Formula : | C8H8N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 148.16 | Pubchem ID : | 21345397 |
Synonyms : |
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TPSA :Topological Polar Surface Area | 52 | H-Bond Acceptor Count : | 3 |
XLogP3 : | 1.4 | H-Bond Donor Count : | 1 |
SP3 : | 0.13 | Rotatable Bond Count : | 0 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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Yield | Reaction Conditions | Operation in experiment |
---|---|---|
31% | With hydrogenchloride; tin(II) chloride hydrate; acetic acid In water at 100℃; for 1.00 h; | Step 33.3: 3-methylbenzo[d]isoxazol-5-amine To a stirred solution of 3-methyl-5-nitrobenzo[d]isoxazole (Step 33.2) (1.8 g, 10.10 mmol) in AcOH (40 mL) was added a solution of tin(II) chloride dihydrate (6.84 g, 30.3 mmol) in HCl (15 mL, 494 mmol). The reaction mixture was stirred for 1 hr at 100° C., quenched with a saturated aq. NaHCO3 solution, diluted with water, and extracted with CH2Cl2. The combined organic layers were washed once with a saturated aq. NH4Cl solution, dried over Na2SO4 and evaporated. The crude material was purified by silica gel column chromatography (hexane/EtOAc 20-50) to afford the title product (458 mg, 3.09 mmol, 31percent yield) as a pink solid. tR: 0.50 min (LC-MS 2); ESI-MS: 149 [M+H]+ (LC-MS 2); Rf=0.45 (hexane/EtOAc 1:1). |
31% | With tin(II) chloride dihdyrate In acetic acid at 100℃; for 1.00 h; | To a stirred solution of 3-methyl-5-nitrobenzo[d]isoxazole (Step 33.2) (1.8 g, 10.10 mmol) in AcOH (40 mL) was added a solution of tin(ll) chloride dihydrate (6.84 g, 30.3 mmol) in HCI (15mL, 494 mmol). The reaction mixture was stirred for 1 hr at 100 00 quenched with a saturated aq. NaHCO3 solution, diluted with water, and extracted with CH2CI2. The combined organic layers were washed once with a saturated aq. NH4CI solution, dried over Na2504 and evaporated. The crude material was purified by silica gel column chromatography (hexane/EtOAc 20-50) to afford the title product (458 mg, 3.09 mmol, 31 percent yield) as a pinksolid. tR. 0.50 mm (LC-MS 2); ESl-MS: 149 [M+H] (LC-MS 2); R= 0.45 (hexane/EtOAc 1:1). |
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