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[ CAS No. 890839-31-3 ]

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Chemical Structure| 890839-31-3
Chemical Structure| 890839-31-3
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Product Details of [ 890839-31-3 ]

CAS No. :890839-31-3 MDL No. :MFCD12546621
Formula : C13H16BClO4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :282.53 g/mol Pubchem ID :-
Synonyms :

Safety of [ 890839-31-3 ]

Signal Word:Warning Class:
Precautionary Statements:P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 890839-31-3 ]

  • Downstream synthetic route of [ 890839-31-3 ]

[ 890839-31-3 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 59748-90-2 ]
  • [ 73183-34-3 ]
  • [ 890839-31-3 ]
YieldReaction ConditionsOperation in experiment
69% With potassium acetate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,4-dioxane; dichloromethane; at 80℃; for 5h; Preparation 11. 2-chloro-4-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)benzoic acid; To a solution of <strong>[59748-90-2]4-bromo-2-chlorobenzoic acid</strong> (0.15 g, 0.64 mmol) and bis(pinacolato)diboron (0.19 g, 0.76 mmol) in dioxane (30 mL) was added [1 ,1'- Bis(diphenylphosphino)ferrocene]dichloropalladium(ll) complex with dichloromethane (0.015 g, 0.019 mmol) and potassium acetate (0.18 g, 1.92 mmol). The reaction mixture was stirred at 80 0C for 5 h. After cooling to room temperature, ethyl acetate (10 mL) and water (10 mL) were added. The aqueous layer was extracted with ethyl acetate (2 x 20 mL). The organic portions were concentrated and recrystallized with hot hexanes to give the pure product (0.13 g, 69percent). MS(ES) m/e 283 [M+H]+
  • 2
  • [ 890839-31-3 ]
  • [ 1083326-19-5 ]
  • 2-chloro-4-(5-(cyclopropanesulfonamido)pyridin-3-yl)benzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
35% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,4-dioxane; water; at 80.0℃; for 16.0h;Inert atmosphere; N-(5-bromopyridin-3-yl)cyclopropanesulfonamide (0.810 g, 2.92 mmol), sodium carbonate (1.24 g, 11.69 mmol) and 2-chloro-4-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan- 2-yl)benzoic acid (0.991 g, 3.51 mmol) were combined in 1,4-dioxane (32 mL) and water (6.4 mL) followed by tetrakis(triphenylphosphine)palladium (0) (0.34 g, 0.292 mmol) to give a light yellow suspension. The suspension was placed under nitrogen and heated for 16 h at 80 C. The reaction was filtered through Celite and the solids washed with 1,4- dioxane followed by ethyl acetate. Concentrating the solvents obtained a pale yellow sticky solid. This was suspended in 50 mL of water and basified with 1 N NaOH solution until the pH was 12. The basic layer was washed once with 25 mL of ethyl acetate. After a back-extraction of the organic phase with 20 mL of water at pH=12, the combined basic phases were acidified with 1 N HC1 until pH=5 was reached. After standing overnight the precipitate was collected and dried to afford 2-chloro-4-(5-(cyclopropanesulfon- amido)pyridin-3-yl)benzoic acid (0.438 g, 1.24 mmol, 35%) as an off-white solid. MS (ESI, pos. ion) m/z: 353, 355 (M+l).
  • 3
  • [ 890839-31-3 ]
  • (R)-7-(3-aminopyrrolidin-1-yl)-4-chloroisoxazolo[5,4-c]pyridin-3-amine dihydrochloride salt [ No CAS ]
  • (R)-N-(1-(3-amino-4-chloroisoxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl)-2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; HATU; In dichloromethane; at 40.0℃; for 6.0h; Step A.(R)-N-(1 -(3-Amino-4-chloroisoxazolo[5 ,4-clpyridin-7-yl)pyrrolidin-3-yl)-2-chloro-4-(4,4,5 ,5-tet ramethyl- 1,3 ,2-dioxaborolan-2-yl)benzamideTo a solution of (R)-7-(3 -aminopyrrolidin- 1 -yl)-4-chloroisoxazolo [5 ,4-c]pyridin-3 -aminedihydrochloride (0.92 mmol, 300 mg, EXAMPLE 11, Step E) and2-chloro-4-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)benzoic acid (1.0 mmol, 285 mg) in CH2C12 (6.0 mL) was added HATU (1.4 mmol, 524 mg) and DIPEA (2.8 mmol, 0.48 mL). The reaction mixture was stirred at 40 C for 6 h. Then the mixture was diluted with MeOH. The crude mixture was purified by 5i02 column chromatography (heptane:EtOAc = 50:50 to 0:100)to give the title compound.‘H NMR (400 MHz, DMSO-d6) 5 (ppm): 8.83 (1H, d, J= 6.4 Hz), 7.78 (1H, s), 7.62-7.59 (2H, m), 7.44 (1H, d, J= 7.3 Hz), 6.21 (2H, s), 4.58-4.50 (1H, m), 3.99-3.93 (1H, m), 3.87-3.74 (3H, m), 2.28-2.18 (1H, m), 2.09-2.00 (1H, m), 1.29 (12H, s)MS (ESI) mlz = 518, 520 (M+H)
  • 4
  • [ 890839-31-3 ]
  • (R)-N-(1-(3-amino-4-chloroisoxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl)-2-chloro-4-(pyrazin-2-yl)benzamide [ No CAS ]
  • 5
  • [ 890839-31-3 ]
  • (R)-N-(1-(3-amino-4-chloroisoxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl)-2-chloro-4-(6-oxo-1-(2,2,2-trifluoroethyl)-1,6-dihydropyridin-3-yl)benzamide [ No CAS ]
  • 6
  • [ 890839-31-3 ]
  • 4-bromopyridazine hydrobromide [ No CAS ]
  • 2-chloro-4-(pyridazin-4-yl)benzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In 1,4-dioxane; water; at 90.0℃; for 2.0h; Step A. 2-Chloro-4-(pyridazin-4-yl)benzoic acidThe mixture of 2-chloro-4-(4,4,5 ,5 -tetramethyl- 1,3 ,2-dioxaborolan-2-yl)benzoic acid (2.3 mmol,650 mg), 4-bromopyridazine hydrobromide (2.1 mmol, 500 mg), PdC12(dppf) (0.1 mmol, 76 mg),Cs2CO3 (10 mmol, 3.4 g) in 1,4-dioxane / water (15 mL / 15 mL) was degassed and heated at90 C for 2 h. The reaction mixture was poured into water (50 mL), washed with EtOAc (30 mL).The aqueous layer was adjusted to pH 3 using iN aq. HC1 and then the precipitate was filtered togive the title compound. MS (ESI) mlz = 235, 237 (M+H)‘H NMR (DMSO-d6) 5 (ppm): 9.71 (1H, dd, J= 2.5, 1.1 Hz), 9.34 (1H, dd, J 5.5, 0.9 Hz), 8.14(1H, d, J= 1.4 Hz), 8.11 (1H, dd, J= 5.5, 2.7 Hz), 7.98 (1H, dd, J 8.0, 1.6 Hz), 7.93 (1H, d, J8.2 Hz)
  • 7
  • [ 890839-31-3 ]
  • [ 1220039-64-4 ]
  • 2-chloro-4-(pyridazin-4-yl)benzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In 1,4-dioxane; water; at 90.0℃; for 2.0h; The mixture of 2-chloro-4-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)benzoic acid (2.3 mmol, 650 mg), 4-bromopyridazine hydrobromide (2.1 mmol, 500 mg), PdCl2(dppf) (0.1 mmol, 76 mg), Cs2C03 (10 mmol, 3.4 g) in 1,4-dioxane / water (15 mL / 15 mL) was degassed and heated at 90 C for 2 h. The reaction mixture was poured into water (50 mL), washed with EtOAc (30 mL). The aqueous layer was adjusted to pH 3 using IN aq. HC1 and then the precipitate was filtered to give the title compound. MS (ESI) m/z = 235, 237 (M+H) (0919) 1H NMR (DMSO-d6)
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