ChemicalBook--->CAS DataBase List--->886547-94-0

886547-94-0

886547-94-0 Structure

886547-94-0 Structure
IdentificationBack Directory
[Name]

1-(Benzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine-3-boronic acid pinacol ester
[CAS]

886547-94-0
[Synonyms]

1-(Phenylsulfonyl)-7-Azai...
1-(Phenylsulfonyl)-7-Azaindole-3-boronic acid pinacol
1-(Phenylsulfonyl)-7-Azaindole-3-boronic acid pinacol ester
1-(Phenylsulfonyl)-7-azaindole-3-boronic acid, poinacol ester
1-Phenylsulfonyl-1H-pyrrolo[2,3-b]pyridine-3-boronic acid pinacol ester
1-(Benzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine-3-boronic acid pinacol ester
(1-(PHENYLSULFONYL)-1H-PYRROLO[2,3-B]PYRIDIN-3-YL)BORONIC ACID PINACOL ESTER
1-(benzenesulfonyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrrolo[2,3-b]pyridine
1-(Phenylsulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
1-(Benzenesulfonyl)-3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
1-(phenylsulfonyl)-3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
1H-Pyrrolo[2,3-b]pyridine, 1-(phenylsulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
[Molecular Formula]

C19H21BN2O4S
[MDL Number]

MFCD09999194
[MOL File]

886547-94-0.mol
[Molecular Weight]

384.27
Chemical PropertiesBack Directory
[Melting point ]

355-360°C
[storage temp. ]

Storage temp. 2-8°C
[form ]

solid
[Appearance]

White to light brown Solid
[InChI]

1S/C19H21BN2O4S/c1-18(2)19(3,4)26-20(25-18)16-13-22(17-15(16)11-8-12-21-17)27(23,24)14-9-6-5-7-10-14/h5-13H,1-4H3
[InChIKey]

KZANVIJXSQABKR-UHFFFAOYSA-N
[SMILES]

CC1(C)OB(OC1(C)C)c2cn(c3ncccc23)S(=O)(=O)c4ccccc4
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P261-P280a-P304+P340-P305+P351+P338-P405-P501a
[WGK Germany ]

3
[HS Code ]

2933998090
[Storage Class]

13 - Non Combustible Solids
Questions And AnswerBack Directory
[Application]

1-Benzenesulfonylpyrrolopyridine-3-boronate is a carboxylic acid ester derivative that has wide applications in organic synthesis.
Spectrum DetailBack Directory
[Spectrum Detail]

1-(Benzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine-3-boronic acid pinacol ester(886547-94-0)1HNMR
Hazard InformationBack Directory
[Synthesis]

1-BENZENESULFONYL-3-IODO-1H-PYRROLO[2,3-B]PYRIDINE

887115-53-9

Bis(pinacolato)diboron

73183-34-3

1-(Benzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine-3-boronic acid pinacol ester

886547-94-0

General procedure: 3-iodo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine (4.2 g, 10.9 mmol), bis(pinacolato)diboron (5.6 g, 21.8 mmol), potassium acetate (3.2 g, 32.7 mmol) and Pd(dppf)Cl2-CH2Cl2 (788 mg, 0.982 mmol) The mixture in DMF (40 mL) was placed in a sealed tube and the reaction was stirred at 90 °C for 2 hours. Upon completion of the reaction, the reaction solution was cooled to room temperature, cooled by the addition of ice water, and the pH was adjusted to 12-14 with 6N NaOH solution.Subsequently, the aqueous phase was extracted with dichloromethane (DCM). The aqueous phase was acidified to pH~1 with 6N HCl and then extracted again with DCM several times. All organic phases were combined, dried with anhydrous sodium sulfate (Na2SO4), and concentrated to give 1-benzenesulfonyl pyrrolidinopyridine-3-boronate (4.2 g, quantitative yield) as a brown solid, which could be used in the subsequent reaction without further purification. lCMS analysis showed m/e 386 (boronate M + H)+, 303 (boronic acid M + H)+.

[References]

[1] Patent: WO2007/76423, 2007, A2. Location in patent: Page/Page column 53
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