ChemicalBook--->CAS DataBase List--->388116-27-6

388116-27-6

388116-27-6 Structure

388116-27-6 Structure
IdentificationBack Directory
[Name]

Indole-4-boronic acid pinacol ester
[CAS]

388116-27-6
[Synonyms]

Indole-4-boronic acid pin...
1H-indol-4-ylboronic acid pinacol
Indole-4-boronic acid picol ester
Indole-4-boronicacid,pinacolester
1H-Indole-4-boronic acid, pinacol ester
5-(4 4 5 5-TETRAMETHYL-1 3 2-DIOXABOROL&
Indole-4-boronic acid pinacol ester, 97+%
REF DUPL: Indole-4-boronic acid pinacol ester
4-(tetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-INDOLE
1H-Indole,4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole, 2-(1H-Indol-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
[EINECS(EC#)]

210-702-0
[Molecular Formula]

C14H18BNO2
[MDL Number]

MFCD08689896
[MOL File]

388116-27-6.mol
[Molecular Weight]

243.11
Chemical PropertiesBack Directory
[Melting point ]

120-125 °C(lit.)
[Boiling point ]

396.0±15.0 °C(Predicted)
[density ]

1.11±0.1 g/cm3(Predicted)
[storage temp. ]

Keep in dark place,Sealed in dry,Room Temperature
[form ]

solid
[pka]

16.83±0.30(Predicted)
[Appearance]

White to off-white Solid
[InChI]

InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)11-6-5-7-12-10(11)8-9-16-12/h5-9,16H,1-4H3
[InChIKey]

QDCIXBBEUHMLDN-UHFFFAOYSA-N
[SMILES]

N1C2=C(C(B3OC(C)(C)C(C)(C)O3)=CC=C2)C=C1
Safety DataBack Directory
[Hazard Codes ]

Xi
[Risk Statements ]

36/37/38-36
[Safety Statements ]

26-36
[WGK Germany ]

3
[HS Code ]

2933299090
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Eye Irrit. 2
Skin Irrit. 2
STOT SE 3
Hazard InformationBack Directory
[Chemical Properties]

White powder
[Uses]

Indole-4-boronic acid, pinacol ester
[Synthesis]

4-Bromoindole

52488-36-5

Bis(pinacolato)diboron

73183-34-3

Indole-4-boronic acid pinacol ester

388116-27-6

The general procedure for the synthesis of 4-indoleboronic acid pinacol ester from 4-bromoindole and biboronic acid pinacol ester is as follows: (a) Preparation of 4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-indole. 4-Bromoindole (1.00 g, 5.10 mmol), bis(pinacolato)diboron (1.68 g, 6.63 mmol), potassium acetate (1.44 g, 15.3 mmol), and dichlorodi(diphenylphosphine)palladium(II) dichloride dichloromethane complex (206 mg, 0.26 mmol) were added to a 50 mL round-bottomed flask under argon gas protection. Anhydrous dimethyl sulfoxide (16 mL) was then added and the reaction mixture was heated at 90 °C with stirring for 4 hours. After completion of the reaction, it was cooled to room temperature, filtered through a short column of silica gel and the filter cake was washed with tert-butyl methyl ether (2 x 50 mL). The filtrates were combined, washed with saturated saline (3 x 50 mL), dried over anhydrous sodium sulfate and concentrated under reduced pressure. The crude product was purified by fast column chromatography (ethyl acetate/heptane, 1:4) to afford 4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-indole as a white solid (1.24 g, quantitative yield).

[References]

[1] Patent: US2008/280891, 2008, A1. Location in patent: Page/Page column 30
[2] Patent: WO2008/8059, 2008, A1. Location in patent: Page/Page column 81-82
[3] Organic Letters, 2012, vol. 14, # 2, p. 600 - 603
[4] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 12, p. 2496 - 2500
[5] Journal of the American Chemical Society, 2017, vol. 139, # 24, p. 8267 - 8276
Spectrum DetailBack Directory
[Spectrum Detail]

Indole-4-boronic acid pinacol ester(388116-27-6)1HNMR
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