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Chemical Structure| 815631-56-2 Chemical Structure| 815631-56-2

Structure of 815631-56-2

Chemical Structure| 815631-56-2

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Product Details of [ 815631-56-2 ]

CAS No. :815631-56-2
Formula : C13H18BFO2
M.W : 236.09
SMILES Code : CC1(C)C(C)(C)OB(C2=CC=C(F)C=C2C)O1
MDL No. :MFCD05863911
InChI Key :HHWOQSZBVGPYMH-UHFFFAOYSA-N
Pubchem ID :2759037

Safety of [ 815631-56-2 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H312-H332
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501

Application In Synthesis of [ 815631-56-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 815631-56-2 ]

[ 815631-56-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 815631-56-2 ]
  • [ 116026-98-3 ]
  • [ 815631-72-2 ]
YieldReaction ConditionsOperation in experiment
77% Intermediate 29:F2-(4-Fluoro-2-methvl-phenvl)-pyridin-3-vl1-carbamic acid tert-butyl ester:Intermediate 28 (1.67 g, 6.13 mmol) was dissolved in 15 mL of anhydrous DME under N2. Pd(Ph3P)4 (0.08 g, 5% by weight) catalyst was then added and the reaction was stirred for Vz h at rt. The colorless solution turns from yellow to orange and back to yellow. Intermediate 1-(1.59 g, 6.74 mmol) was then added, followed by 18.5 mL of 1M K2CO3 and the biphasic solution was heated to reflux for 2 h. The resulting green suspension was cooled to rt, diluted with EtOAc (50 mL) and washed with saturated aqueous NaHCO3. Combined' organics were then washed with brine, dried over Na2S04, filtered and concentrated under reduced pressure to give a pale green solid (2.51 g). Purification was accomplished by flash chromatography on a 40M Biotage silica gel column using a gradient of 10%, 20%, 30% EtOAc/Hexanes and collecting 18 mL factions. Product containing fractions (31-50) werecombined and concentrated under reduced pressure to give a colorless crystalline solid (1.42 g, 4.70 mmol, 77% yield); Rf 0.5 (25% EtOAc/Hexanes); LRMS m/z (APCI*) 301/303 [M-/+ H]; 400 MHz 1HNMR (CDCI3) 6 8.59 (d, J=8.3 Hz, 1H); 8.34 (dd, J=5.0, 1.7 Hz, 1H); 7.30-7.22 (m, 2H); 7.04 (ddd, J=17.4, 9.5, 2.5 Hz, 2H); 6.14 (bs); 2.13 (s, 3H); 1.46 (s, 9H); 100 MHz 13C NMR (CDCI3) 8 192.9, 162.0, 152.8, 143.7, 133.5, 131.4, 131.3, 126.6, 123.3, 118.0, 117.8,113.9,113.7,81.6,45.2,28.4,19.7.
 

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