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131230-76-7

131230-76-7 Structure

131230-76-7 Structure
IdentificationBack Directory
[Name]

4-(((tert-butyldiMethylsilyl)oxy)Methyl)aniline
[CAS]

131230-76-7
[Synonyms]

108696
4-[(TBDMS-oxy)methyl]-aniline
4-(((tert-butyldiMethylsilyl)oxy)Methyl)aniline
4-[[[(1,1-DiMethylethyl)diMethylsilyl]oxy]Methyl]benzenaMine
Benzenamine, 4-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-
[Molecular Formula]

C13H23NOSi
[MDL Number]

MFCD20483304
[MOL File]

131230-76-7.mol
[Molecular Weight]

237.41
Chemical PropertiesBack Directory
[Boiling point ]

305.0±17.0 °C(Predicted)
[density ]

0.952±0.06 g/cm3(Predicted)
[storage temp. ]

Keep in dark place,Inert atmosphere,2-8°C
[pka]

4.32±0.10(Predicted)
[Appearance]

Light yellow to light brown Solid-Liquid Mixture
[InChI]

InChI=1S/C13H23NOSi/c1-13(2,3)16(4,5)15-10-11-6-8-12(14)9-7-11/h6-9H,10,14H2,1-5H3
[InChIKey]

WYUUHAORVPRPFB-UHFFFAOYSA-N
[SMILES]

C1(N)=CC=C(CO[Si](C(C)(C)C)(C)C)C=C1
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Hazard InformationBack Directory
[Uses]

4-[[[(1,1-Dimethylethyl)dimethylsilyl]oxy]methyl]benzenamine is used in the synthesis of immunomodulatory agents.
[Synthesis]

Benzene, 1-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-4-nitro-

135605-97-9

4-(((tert-butyldiMethylsilyl)oxy)Methyl)aniline

131230-76-7

General procedure for the synthesis of 4-((tert-butyldimethylsilyloxy)methyl)aniline from the compound (CAS: 135605-97-9): a mixture of 2a (243 mg, 1 mmol) and 1% Pd/Ni bimetallic catalyst (73 mg, 30 wt%) in methanol (10 mL) was subjected to an atmospheric-pressure hydrogenation unit, and hydrogen was passed through the unit at room temperature and atmospheric pressure. Stirring was continued until the uptake of hydrogen ceased (about 90 min). Upon completion of the reaction, the catalyst was removed by means of a magnetic stirring bar, followed by evaporation of the solvent using a rotary evaporator to afford product 1a as a yellow oil (210 mg, 98% yield), which was pure enough for 1H NMR and 13C NMR analysis. The product was characterized by the following data: IR (KBr) ν 3372, 1623, 1519, 1233 cm-1 ; 1H NMR (CDCl3, 400 MHz) δ 7.26-7.20 (m, 2H), 7.06 (d, 2H, J = 11.0 Hz), 6.87 (d, 2H, J = 11.0 Hz), 6.69 (d, 2H, J = 11.0 Hz), 4.90 (s, 2H), 3.69 (s, 2H), 2.28 (s, 3H); 13C NMR (CDCl3, 100 MHz) δ 156.8, 146.3, 129.7 (2C), 126.8, 115.0 (2C), 114.6 (2C), 70.1, 20.4. HRMS (ESI- TOF) (m/z): calculated value for C14H15NO, [M + Na]+: 236.1046, measured value: 236.1044.

[References]

[1] Journal of the American Chemical Society, 2000, vol. 122, # 28, p. 6535 - 6551
[2] Journal of Organic Chemistry, 2010, vol. 75, # 5, p. 1756 - 1759
[3] Tetrahedron, 2015, vol. 71, # 49, p. 9240 - 9244
[4] Journal of Medicinal Chemistry, 2000, vol. 43, # 10, p. 2049 - 2063
[5] Patent: WO2005/23814, 2005, A1. Location in patent: Page/Page column 44-45
Spectrum DetailBack Directory
[Spectrum Detail]

4-(((tert-butyldiMethylsilyl)oxy)Methyl)aniline(131230-76-7)1HNMR
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