5-Benzothiazole boronic acid pinacol ester
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5-Benzothiazole boronic acid pinacol ester
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CAS No:
1073354-91-2
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Formula:
C13H18BNO3S
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Chemical Name:
5-Benzothiazole boronic acid pinacol ester
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CAS No:
5-Benzothiazole boronic acid pinacol ester Use and Manufacturing
A mixture of 5-bromobenzo[c/|thiazole (428 mg, 2.00 mmol), bis(pinacolato)diboron (558 mg, 2.20 mmol) and potassium acetate (588 mg, 6.00 mmol) in dimethyl sulfoxide (7 mL) was sparged with nitrogen while stirring for 5 min. Dichloro 1 , 1-bis(diphenylphosphino)ferrocene palladium(ll) dichloromethane (293 mg, 0.40 mmol) was then added and the reaction stirred at 85 In the same manner as Example 1, 250 mg (0.66 mmol, MW=378) of IV in 4.0 mL dioxane was treated with 38 mg (0.033 mmol, MW=1156) of (PPh3)4Pd(0) at room temp for 30 min, followed by the addition of 345 mg (1.32 mmol, MW=261.1; Combi-Blocks, INC., San Diego, Calif., USA) of (0211) To a stirred solution of compound tert-butyl (l-(6-bromo-l-((2- (trimethylsilyl)ethoxy)methyl)-lH-pyrazolo[4, 3-b]pyridin-5-yl)-2-(3, 5- difluorophenyl)ethyl)carbamate(Int 4j, 150 mg, 0.257 mmol) in DMF (1 mL) was degassed with nitrogen for 10 min and then added 5-(4, 4, 5, 5-tetramethyl-l, 3, 2- dioxaborolan-2-yl)benzo[d]thiazole (81 mg, 0.308 mmol), K2CO3 (107 mg, 0.77 mmol) followed by Pd(PhsP)4 (17.8 mg, 0.015 mmol) and the reaction mixture was heated to 100 C and stirred for 2 h. The reaction mixture was cooled to RT, diluted with ethyl acetate (50 mL), washed with water (20 mL) and brine (20 mL), dried (Na2S04), filtered, and concentrated. The crude product was purified by Combiflash chromatography (12 g Redisep S1O2 column, eluting with 5-20% EtOAc in hexanes) to afford the title product (120 mg). LC/MS: m/z = 638.2 [M+H]+. NMR (300 MHz, DMSO-cfc) delta ppm 9.51 (s, 1H), 8.46 (s, 1H), 8.32 (d, J=7.93 Hz, 1H), 8.12 (s, 1H), 8.07 (s, 1H), 7.53 (d, J=9.07 Hz, 1H), 7.32 (d, J=9.07 Hz, 1H), 6.85 - 6.97 (m, 1H), 6.37 (d, J=6.80 Hz, 2H), 5.81 (s, 2H), 4.99 - 5.10 (m, 1H), 3.55 (t, J=8.12 Hz, 2H), 2.94 (d, J=7.18 Hz, 2H), 1.23 (s, 9H), 0.77 - 0.86 (m, 2H), -0.12 (s, 9H).
Computed Properties
Molecular Weight:261.2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:261.0994801
Monoisotopic Mass:261.0994801
Topological Polar Surface Area:59.6
Heavy Atom Count:18
Complexity:321
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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5-Benzothiazole boronic acid pinacol ester
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