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[ CAS No. 913836-04-1 ]

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Chemical Structure| 913836-04-1
Chemical Structure| 913836-04-1
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Product Details of [ 913836-04-1 ]

CAS No. :913836-04-1 MDL No. :MFCD08689540
Formula : C9H9BN2O3 Boiling Point : 447.8±55.0°C at 760 mmHg
Linear Structure Formula :- InChI Key :-
M.W :203.99 g/mol Pubchem ID :-
Synonyms :

Safety of [ 913836-04-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 913836-04-1 ]

  • Downstream synthetic route of [ 913836-04-1 ]

[ 913836-04-1 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 1217340-76-5 ]
  • [ 913836-04-1 ]
  • [ 1217339-35-9 ]
YieldReaction ConditionsOperation in experiment
37% With N-ethyl-N,N-diisopropylamine In 1,4-dioxane; water at 90℃; DIEA (50 μ, 0.288 mmol) was added to Pd(Ph3P)4 (6 mg, 4.79 μιηο), -(4-fluorophenyl)-3-(methylcarbamoyl)benzofuran-5- yl trifluoromethanesulfonate (40 mg, 0.096 mmol), 3-(5-methyl-l,3,4-oxadiazol-2- yl)phenylboronic acid (29 mg, 0.144 mmol). Dioxane (1 mL) and water (200 μΚ) was added at rt. The reaction was heated to 90 °C overnight. The mixture was cooled and purified by preparative reverse phase HPLC on a CI 8 column using a suitably buffered H20/CH3CN gradient, and concentrated to give the titled compound (16 mg, 37%). 1H NMR (500 MHz, DMSO-d6) δ ppm 8.49 - 8.56 (1 H, m), 8.24 (1 H, s), 7.98 - 8.05 (4 H, m), 7.93 (1 H, s), 7.79 - 7.83 (1 H, m), 7.68 - 7.76 (2 H, m), 7.41 (2 H, t, J=8.70 Hz), 2.87 (3 H, d, J=4.58 Hz), 2.62 (3 H, s). LC-MS retention time: 1.41 min; m/z (MH-): 426. LC data was recorded on a Shimadzu LC-10AS liquid chromatograph equipped with a Waters XB ridge 5u CI 8 4.6x50mm column using a SPD-10AV UV-Vis detector at a detector wave length of 220nM. The elution conditions employed a flow rate of 5 ml/min , a gradient of 100% solvent A / 0% solvent B to 0% solvent A / 100% solvent B, a gradient time of 2 min, a hold time of 1 min, and an analysis time of 3 min where solvent A was 5% acetonitrile / 95% H20 / 10 mM ammonium acetate and solvent B was 5% H20 / 95% acetonitrile / 10 mM ammonium acetate. MS data was determined using a Micromass Platform for LC in electrospray mode. Additonal HPLC method: Solvent A = 5% CH3CN/95%H2O/0.1% TFA, Solvent B = 95% CH3CN/5% H2O/0.1% TFA, Start %B = 10, Final %B = 100, Gradient time = 15 min, Stop time = 18 min, Flow Rate = 1 ml/min. Column: Waters Sunfire C-18, 4.6 x 150 mm, 3.5 mm, Rt = 12.96 min, purity = 95% ; Column: Waters Xbridge Phenyl column 4.6 x 150 mm, 3.5 mm, Rt = 11.53 min, purity = 94%.
  • 3
  • [ 913836-04-1 ]
  • [ 1390665-75-4 ]
  • [ 1390666-38-2 ]
YieldReaction ConditionsOperation in experiment
59% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In N,N-dimethyl-formamide at 60℃; for 8h; Inert atmosphere; Step 4. Suzuki coupling was carried out by using either palladium (0) or palladium (II). General procedure: Under a nitrogen atmosphere, to a mixture of compound 13 (1 g, 2 mmol, 1 eq), 3,4 - methylenedioxyphenyl boronic acid (0.4 g , 2.46 mmol, 1.2 eq) in DMF (5 mL) was added palladium (0) tetrakis(triphenylphosphine) (0.162 g, 0.14 mmol 0.07 eq). The mixture was stirred at 60 oC for 8 h, diluted with EtOAc, and quenched with saturated NaHCO3. The organic phase was washed with brine, dried over MgSO4, filtered, and concentrated. The residue was purified by normal phase column (EtOAc in hexane 25%-50%) to yield the desired product (0.92 g, 1.7mmol, 86% yield).
  • 4
  • [ 851684-46-3 ]
  • [ 913836-04-1 ]
  • [ 1432450-46-8 ]
YieldReaction ConditionsOperation in experiment
2.5% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In 1,2-dimethoxyethane; ethanol; water at 80℃; for 18h;
  • 5
  • [ 913836-04-1 ]
  • C19H27IN4O4 [ No CAS ]
  • C27H33N7O5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium phosphate In 1,2-dimethoxyethane; water
  • 6
  • [ 807325-83-3 ]
  • [ 913836-04-1 ]
  • C27H23N5O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium carbonate In 1,4-dioxane for 0.333333h; Microwave irradiation;
  • 7
  • [ 913836-04-1 ]
  • 3-bromo-5-(methylsulfonyl)-4H-1,2,4-triazole [ No CAS ]
  • C12H11N5O3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate In water; N,N-dimethyl-formamide at 100℃;
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