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[ CAS No. 89976-56-7 ]

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2D
Chemical Structure| 89976-56-7
Chemical Structure| 89976-56-7
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Product Details of [ 89976-56-7 ]

CAS No. :89976-56-7MDL No. :MFCD09907911
Formula : C8H8N2O Boiling Point : 322.3±22.0°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :148.16Pubchem ID :18679292
Synonyms :

Computed Properties of [ 89976-56-7 ]

TPSA : - H-Bond Acceptor Count : -
XLogP3 : - H-Bond Donor Count : -
SP3 : - Rotatable Bond Count : -

Safety of [ 89976-56-7 ]

Signal Word:DangerClass:8
Precautionary Statements:P280-P305+P351+P338-P310UN#:3259
Hazard Statements:H314Packing Group:
GHS Pictogram:

Application In Synthesis of [ 89976-56-7 ]

  • Upstream synthesis route of [ 89976-56-7 ]
  • Downstream synthetic route of [ 89976-56-7 ]

[ 89976-56-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 64113-84-4 ]
  • [ 127-06-0 ]
  • [ 89976-56-7 ]
YieldReaction ConditionsOperation in experiment
45.6%
Stage #1: With potassium <i>tert</i>-butylate In tetrahydrofuran at 20℃; for 0.333333 h;
Stage #2: Reflux
Stage #3: With hydrogenchloride In ethanol; water at 90℃; for 2 h;
Potassium tert-butylate (4.57 g, 40.8 mmol, 1.1 eq.) was suspended in THF (40 mL). Acetone oxime (2.97 g, 40.7 mmol, 1.1 eq.) was added and the mixture was stirred at rt for 20 min., followed by the addition of a solution of 2-fluoro-5-methylbenzonitrile (5.00 g, 37 mmol, 1.0 eq.) in THF (30 mL) dropwise. The mixture was stirred at rt for 3 h and then refluxed overnight. The dark brown solution was quenched with water (10 mL). The mixture was partitioned between saturated NaHC03 aqueous solution (50 mL) and EA (150 mL). The aqueous layer was extracted with EA (50 mL). The combined organic layers were dried over anhydrous Na2S04 and concentrated to afford brown oil. The crude oil was dissolved in EtOH (80 mL). H2O (53 mL) and cone. HC1 (27 mL) was added and the mixture was stirred at 90 °C for 2 h. Cooled to rt and the mixture was basified with NaOH aqueous solution to pH 10. The aqueous layer was extracted with EA (100 mL X3).The combined organic layers were dried over anhydrous Na2S04 and concentrated. The residue was purified via flash chromatography (PE/EA = 5/1, v/v) to afford 5-methylbenzo[d]isoxazol-3-amine as a white solid (2.5 g, 45.6percent).
Reference: [1] Patent: WO2015/103317, 2015, A1, . Location in patent: Page/Page column 169
[2] Patent: US2007/225282, 2007, A1, . Location in patent: Page/Page column 25
[3] Patent: US2011/112158, 2011, A1, . Location in patent: Page/Page column 10
  • 2
  • [ 64113-84-4 ]
  • [ 89976-56-7 ]
YieldReaction ConditionsOperation in experiment
60%
Stage #1: With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 0.5 h;
Stage #2: at 20℃; for 72 h;
5-Methyl-benzo[tf]isoxazol-3-ylamine (121) Acetohydroxamic acid (1.69 g, 22.5 mmol) in DMF (45 mL) was stirred with K2CO3 and several drops of water at RT for 30 min, the 2-fluoro-5-methylbenzonitrile (120) (1.35 g, 10 mmol) in DMF (5 mL) was added and the reaction mixture was stirred at RT for 3 days. The reaction was diluted with water and the mixture was extracted with ethyl acetate. The organic layer was dried over Na2SO4 and concentrated in vacuo to provide 121 (878 mg, 60percent). LC-MS (ESI) m/z 149.2.
Reference: [1] Patent: WO2006/108039, 2006, A2, . Location in patent: Page/Page column 120
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