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[ CAS No. 1016641-70-5 ]

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Chemical Structure| 1016641-70-5
Chemical Structure| 1016641-70-5
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Product Details of [ 1016641-70-5 ]

CAS No. :1016641-70-5 MDL No. :MFCD16660301
Formula : C13H19BO3S Boiling Point : 399.2±25.0°C at 760 mmHg
Linear Structure Formula :- InChI Key :N/A
M.W :266.16 g/mol Pubchem ID :-
Synonyms :

Safety of [ 1016641-70-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P301+P310+P330-P405-P501 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1016641-70-5 ]

  • Downstream synthetic route of [ 1016641-70-5 ]

[ 1016641-70-5 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 916347-69-8 ]
  • [ 1016641-70-5 ]
  • N1-(1-cyanocyclopropyl)-N2-[(1R)-3-cyclopropyl-1-[4'-(methylsulfinyl)biphenyl-4-yl]-1-(trifluoromethyl)prop-2-yn-1-yl]-3-(methylsulfonyl)-L-alaninamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In water; N,N-dimethyl-formamide; at 80℃; for 4.0h; EXAMPLE 2; /V-(l-cyanocyclopropyl)-/V2-[(lλ)-3-cyclopropyl-l-[4'-(methyIsulFinyl)biphenyl-4-yl]-l- (trifluoromethyl)prop-2-yn-l-yl]-3-(methyIsulfonyl)-L-alaninamide; Step 1 A solution of the bromide from step 4, Example 1 (532 mg, 0 99 mmol), 4,4,5,5-tetramethyl-2-[4- (methylsulfinyl)phenyl]-l,3,2-dioxaborolane (399 mg, 1 5 mmol), 2M sodium carbonate (1 25 mL, 2 5 mmol) and N,N-dimethylformamide (10 mL) were degassed with nitrogen and then palladium(II) dichloϖde (diphenylphosphinoferrocene), 1 1 adduct with dichloromethane (55 mg, 0 1 mmol) was added The mixture was heated at 800C for 4 hrs It was cooled and poured on water, NaHCCβ and EA It was extracted twice with ethyl acetate and the combined organic layers were washed with bϖne and dned with magnesium sulfate A portion was purified by chromatography on silica gel using MeOH and CH2C12 (1 25) to yield title compound (166 mgs, contains ~ 3% impurities)Title compound MS (+ESI) m/z 592 2/614 0
  • 2
  • [ 934-71-4 ]
  • [ 73183-34-3 ]
  • [ 1016641-70-5 ]
YieldReaction ConditionsOperation in experiment
With potassium acetate;dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In 1,4-dioxane; at 85℃; for 4.0h; A suspension of 1 -bromo-4-(methylsulfinyl)benzene (5.48 g, 25 mmol), bis(pinacolato)diboron (6.98 g, 27.5 mmol), dioxane (100 mL), potassium acetate (7.36 g, 75 mmol) was degassed and PdCl2(dppf)-CH2Cl2 adduct (0.204 g, 0.250 mmol) was added. The mixture was heated at 85 C for 4 h. It was cooled and most of the solvent was removed by evaporation under diminished pressure. The residue was passed through a short pad of SiO2 eluting with 2:1 EA:H to give 2-(4-bromophenyl)-4,4,5,5-tetramethyl-l,3,2-dioxaborolane. lH NMR (500 MHz, acetone-d6): δ 7.9 (2H, d), 7.7 (2H, d), 2.75 (3H, s), 1.4 (12H, s) ppm.
  • 3
  • [ 1016641-70-5 ]
  • [ 1160270-01-8 ]
  • [ 1160270-24-5 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate;dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In water; N,N-dimethyl-formamide; at 85℃; for 4.0h; A suspension of ethyl 7-[4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfonyl]oxy}-2-naphthoate (320 mg, 0.65 mmol) from Example 1, Step 2, the boronate from Step 1 (190 mg, 0.715 mmol), DMF (8 mL) and Na2CO3 (0.975 niL, 1.950 mmol) was degassed. PdCl2(dppf)-CH2Cl2 adduct (53.1 mg, 0.065 mmol) was added and the mixture was heated at 85 0C for 4 h. It was cooled and poured into dilute aqueous NH4Cl. The mixture was extracted twice with EA and the combined organic layers were dried in the ususal manner. The residue from evaporation was passed through a short pad Of SiO2 eluting with 2:1 EA:Hexanes to give ethyl 4-[4-(methylsulfmyl)phenyl]-7-[4-(trifluoromethyl)phenyl]-2- naphthoate. lH NMR (500 MHz, acetone-d6): δ 8.85 (IH, s), 8.65 (IH, s), 8.15 (2H, d), 8.0-8.1 (3H, m), 7.9-8.0 (4H, m), 7.8 (2H, d), 4.45-4.5 (2H, q), 2.85 (3H, s), 1.45 (3H, t) ppm.
  • 4
  • [ 76-09-5 ]
  • [ 98546-51-1 ]
  • [ 1016641-70-5 ]
  • 5
  • [ 190788-58-0 ]
  • [ 1016641-70-5 ]
  • 6
  • [ 1016641-70-5 ]
  • [ 1610372-27-4 ]
  • [ 1610373-34-6 ]
YieldReaction ConditionsOperation in experiment
66% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In ethanol; water; toluene; at 90℃; for 16.0h;Inert atmosphere; To a degassed solution of 6-bromo-5-(2-((tert-butyldimethylsilyl)oxy)ethoxy)picolinaldehyde (0.700 g, 1.94 mmol) and <strong>[1016641-70-5]4,4,5,5-tetramethyl-2-(4-(methylsulfinyl)phenyl)-1,3,2-dioxaborolane</strong> (0.517 g, 1.94 mmol) in toluene (20 mL) and ethanol (20 mL), was added Na2CO3 (0.618 g, 5.83 mmol) in water (10 mL). The reaction mixture was degassed again and Pd(PPh3)4 (0.112 g, 0.097 mmol) was added. The reaction mixture was heated at 90 C. for 16 h. After that time the reaction was cooled to rt and diluted with ethyl acetate (250 mL). The organic layer was separated and washed with water, brine, dried over Na2SO4 and concentrated under reduce pressure. The product was purified by flash column chromatography (silica gel, 70:30 hexanes/ethyl acetate) to give 5-(2-((tert-butyldimethylsilyl)oxy)ethoxy)-6-(4-(methylsulfinyl)phenyl)picolinaldehyde (0.542 g, 66%) as white solid: 1H NMR (400 MHz, CDCl3-d) δ 10.07 (s, 1H), 8.19-8.25 (m, 2H), 8.00 (d, J=8.59 Hz, 1H), 7.71-7.78 (m, 2H), 7.48 (d, J=8.59 Hz, 1H), 4.25 (t, J=4.68 Hz, 2H), 4.12 (q, J=7.02 Hz, 2H), 2.77 (s, 3H), 0.87 (s, 9H), 0.04 (s, 6H).
  • 7
  • [ 1016641-70-5 ]
  • C30H41BBr2N2O9 [ No CAS ]
  • sulfox-2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
30% With palladium diacetate; sodium carbonate; In 1,4-dioxane; water; at 85℃; for 0.5h;Inert atmosphere; A mixture of 3 (15 mg, 0.02 mmol), (S)-4 (16 mg, 0.06 mmol), Pd(OAc)2 (0.9 mg, 0.004 mmol), CyJohnPhos (2.8 mg, 0.008 mmol), Na2CO3 (6 mg, 0.06 mmol) in dioxane (2 mL, freshly distilled over sodium and benzophenone) and H2O (0.1 mL, degassed by 3 freeze/thaw cycles) was stirred at 85 C for 30 min (TLC monitoring) under an argon atmosphere. The solvent was removed by rotary evaporation under reduced pressure and the crude product was purified by column chromatography using silica gel (hexane/EtOAc/MeOH/Et3N = 3:2:0.5:0.1) to give 6 mg of the product. The final product was additionally purified by HPLC (tR = 5 min) to afford (S,S)-Sulfox-2 in 23% yield (4 mg, >95% ee) as a pink oil. Rf = 0.13 (hexane/EtOAc/MeOH/Et3N = 3:2:0.5:0.1); [α]D -215.0 (c = 0.1, MeOH). IR (KBr): 2926, 2848, 1272, 1257, 1120, 1090, 1048, 952 cm-1.1H NMR (400 MHz, CD3OD): δ = 2.83 (s, 6 H, 2 SCH3), 2.97-3.01 (m,4 H, 2 OCH2), 3.06-3.11 (m, 4 H, 2 OCH2), 3.24-3.28 (m, 4 H, 2 OCH2),3.28 (s, 6 H, 2 OCH3), 3.37-3.45 (m, 8 H, 4 OCH2), 3.45-3.49 (m, 4 H,2 OCH2), 3.93 (s, 3 H, OCH3), 6.79 (d, J = 4.4 Hz, 2 H, 2 pyrrole-H), 7.05 (d, J = 4.4 Hz, 2 H, 2 pyrrole-H), 7.17 (d, J = 8.6 Hz, 2 H, ArH), 7.63 (d, J= 8.6 Hz, 2 H, ArH), 7.73 (d, J = 8.3 Hz, 4 H, ArH), 8.27 (d, J = 8.3 Hz, 4 H,ArH). 13C NMR (101 MHz, CD3OD): δ = 43.7, 56.1, 59.0, 61.7, 71.2, 71.3, 71.4, 72.5, 72.9, 115.1, 122.4, 124.3, 127.9, 131.9, 132.4, 133.7, 137.8, 139.3, 146.4, 147.3, 158.5, 163.5. HRMS (ESI): m/z [M + NH4]+ calcd for C44H59BN3O11S2: 880.3686; found: 880.3686. UV/Vis [phosphate buffer (pH 7.5)/MeCN = 85:15): λmax = 548 nm (16188 ε/M-1 cm-1).
  • 8
  • [ 1016641-70-5 ]
  • 2-(trimethylsilyl)pentanenitrile [ No CAS ]
  • 2-(2-(methylthio)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phen yl)pentanamide [ No CAS ]
Historical Records

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