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475102-10-4

475102-10-4 Structure

475102-10-4 Structure
IdentificationBack Directory
[Name]

1-BOC-5-CYANOINDOLE
[CAS]

475102-10-4
[Synonyms]

1-BOC-5-CYANOINDOLE
N-Boc-5-cyanoindole
N-(tert-Butoxycarbonyl)-5-cyanoindole
tert-Butyl 5-cyano-1H-indole-1-carboxylate
5-cyano-1-indolecarboxylic acid tert-butyl ester
5-Cyano-indole-1-carboxylic acid tert-butyl ester
1H-Indole-1-carboxylicacid, 5-cyano-, 1,1-dimethylethyl este...
[Molecular Formula]

C14H14N2O2
[MDL Number]

MFCD08056374
[MOL File]

475102-10-4.mol
[Molecular Weight]

242.27
Chemical PropertiesBack Directory
[Melting point ]

128-129 °C(Solv: ethanol (64-17-5); hexane (110-54-3))
[Boiling point ]

386.4±34.0 °C(Predicted)
[density ]

1.12±0.1 g/cm3(Predicted)
[storage temp. ]

2-8°C
[Appearance]

White to off-white Solid
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P261-P305+P351+P338
Spectrum DetailBack Directory
[Spectrum Detail]

1-BOC-5-CYANOINDOLE(475102-10-4)1HNMR
Hazard InformationBack Directory
[Synthesis]

5-Cyanoindole

15861-24-2

Di-tert-butyl dicarbonate

24424-99-5

1-BOC-5-CYANOINDOLE

475102-10-4

In a 100 mL round bottom flask, 5-cyanoindole (2.0 g, 14.07 mmol) was dissolved in 20 mL of anhydrous tetrahydrofuran (THF). To this solution, 4-dimethylaminopyridine (DMAP, 0.86 g, 7.03 mmol) was added and the mixture was stirred for 0.5 h at room temperature. Subsequently, di-tert-butyl dicarbonate (Boc2O, 3.07 g, 14.07 mmol) was added and the reaction continued to be stirred for 2 hours. After completion of the reaction, the reaction was quenched with water and extracted with ether (2×). The organic layers were combined, washed sequentially with 1N hydrochloric acid, water and saturated brine, dried over anhydrous magnesium sulfate (MgSO4) and concentrated to give 1-Boc-5-cyanoindole (3.26 g, 96% yield) as a white solid. The product was characterized by 1H NMR (DMSO-d6): δ 8.20-8.14 (m, 2H), 7.83 (d, 1H), 7.70 (d, 1H), 6.80 (d, 1H), 1.63 (s, 9H).

[References]

[1] Synthesis, 2009, # 21, p. 3617 - 3632
[2] Journal of Organic Chemistry, 2002, vol. 67, # 21, p. 7551 - 7552
[3] Patent: WO2004/43950, 2004, A1. Location in patent: Page 134
[4] Patent: WO2005/51957, 2005, A1. Location in patent: Page/Page column 54-55
[5] Patent: WO2011/60389, 2011, A1. Location in patent: Page/Page column 98-99
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