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Chemical Structure| 40472-88-6 Chemical Structure| 40472-88-6

Structure of 40472-88-6

Chemical Structure| 40472-88-6

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Product Details of [ 40472-88-6 ]

CAS No. :40472-88-6
Formula : C8H10BrNO
M.W : 216.08
SMILES Code : CC(O)(C1=CC(Br)=CN=C1)C
MDL No. :MFCD16988536

Safety of [ 40472-88-6 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H301-H311-H331
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
Class:6.1
UN#:2810
Packing Group:

Application In Synthesis of [ 40472-88-6 ]

* 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 [ 40472-88-6 ]

[ 40472-88-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 40472-88-6 ]
  • [ 341-23-1 ]
  • [ 1616264-01-7 ]
YieldReaction ConditionsOperation in experiment
With tris-(dibenzylideneacetone)dipalladium(0); sodium t-butanolate; tert-butyl XPhos; In toluene; at 80℃; for 14h;Sealed tube; Microwave irradiation; To a solution of 4-fluro-1H-indazole (11.3 mg, 0.083mmol) in toluene (1 mL) in a microwave vial were added 2-(5-bromo-3-pyridinyl)-2-propanol (18 mg, 0.083 mmol), tris(dibenzylideneacetone) palladium (0) (7.6 mg, 8.33 umol), sodium tert-butoxide (12 mg, 0.125 mmol) and 2-di-tert-butylphosphino-2',4',6'- triisopropylbiphenyl (3.5 mg, 8.33 umol). The resulting mixture was sealed and heated to 80 C for 14 hours, then concentrated under reduced pressure. Purification by flash chromatography on silica gel (0% to 50% ethyl acetate/hexanes linear gradient) provided the title compound: LCMS m/z 271.98 [M + H]+; 1H NMR (500 MHz, CD3OD) delta 8.74 - 8.75 (m, 2 H), 8.40 (d, J= 2.4 Hz, 1 H), 8.20 (d, J= 2.7 Hz, 1 H), 7.71 (ddd, J= 4.0, 10.8, 12.8 Hz, 1 H), 7.22 - 7.30 (m, 3 H), 1.65 (s, 6 H).
With tris-(dibenzylideneacetone)dipalladium(0); sodium t-butanolate; tert-butyl XPhos; In toluene; at 80℃; for 14h;Microwave irradiation; Sealed tube; To a solution of <strong>[341-23-1]4-fluoro-1H-indazole</strong> (11.3 mg, 0.083 mmol) in toluene (1 mL) in a microwave vial were added 2-(5-bromo-3-pyridinyl)-2-propanol (18 mg, 0.083 mmol), tris(dibenzylideneacetone) palladium (0) (7.6 mg, 8.33 umol), sodium tert-butoxide (12 mg, 0.125 mmol) and 2-di-tert-butylphosphino-2',4'6'-triisopropylbiphenyl (3.5 mg, 8.33 umol). The resulting mixture was sealed and heated to 80 C for 14 hours, then concentrated under reduced pressure. Purification by flash chromatography on silica gel (0% to 50% ethyl acetate/hexanes linear gradient) provided the title compound: HRMS (Positive ESI) m/z 272.1199 (272.1199 calcd for C15H14FN3O); 1H NMR (500 MHz, CD3OD) d 8.74 - 8.75 (m, 2 H), 8.40 (d, J = 2.4 Hz, 1 H), 8.20 (d, J = 2.7 Hz, 1 H), 7.71 (ddd, J = 4.0, 10.8, 12.8 Hz, 1 H), 7.22 - 7.30 (m, 3 H), 1.65 (s, 6 H).
 

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