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[ CAS No. 851768-35-9 ]

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2D
Chemical Structure| 851768-35-9
Chemical Structure| 851768-35-9
Structure of 851768-35-9 *Storage: {[proInfo.prStorage]}

Quality Control of [ 851768-35-9 ]

Purity: {[proInfo.showProBatch.pb_purity]}

Related Doc. of [ 851768-35-9 ]

SDS

Product Details of [ 851768-35-9 ]

CAS No. :851768-35-9MDL No. :MFCD11111683
Formula :C8H8N2OBoiling Point :-
Linear Structure Formula :-InChI Key :-
M.W :148.16Pubchem ID :21345397
Synonyms :

Computed Properties of [ 851768-35-9 ]

TPSA : 52 H-Bond Acceptor Count : 3
XLogP3 : 1.4 H-Bond Donor Count : 1
SP3 : 0.13 Rotatable Bond Count : 0

Safety of [ 851768-35-9 ]

Signal Word:WarningClassN/A
Precautionary Statements:P261-P305+P351+P338UN#:N/A
Hazard Statements:H302-H315-H319-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 851768-35-9 ]

  • Upstream synthesis route of [ 851768-35-9 ]
  • Downstream synthetic route of [ 851768-35-9 ]

[ 851768-35-9 ] Synthesis Path-Upstream   1~3

  • 1
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YieldReaction ConditionsOperation 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).
Reference: [1] Patent: US2014/349990, 2014, A1. Location in patent: Paragraph 0625; 0626
[2] Patent: WO2014/191896, 2014, A1. Location in patent: Page/Page column 125
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Reference: [1] Patent: US2014/349990, 2014, A1
[2] Patent: WO2014/191896, 2014, A1
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  • [ 1247949-39-8 ]
  • [ 851768-35-9 ]
Reference: [1] Patent: US2014/349990, 2014, A1
[2] Patent: WO2014/191896, 2014, A1
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