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[ CAS No. 114715-38-7 ]

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Chemical Structure| 114715-38-7
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CAS No. :114715-38-7 MDL No. :MFCD00082766
Formula : C11H16N2 Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :176.26 g/mol Pubchem ID :1519353
Synonyms :

Safety of [ 114715-38-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
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Application In Synthesis of [ 114715-38-7 ]

  • Upstream synthesis route of [ 114715-38-7 ]
  • Downstream synthetic route of [ 114715-38-7 ]

[ 114715-38-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 24424-99-5 ]
  • [ 114715-38-7 ]
  • [ 131852-53-4 ]
YieldReaction ConditionsOperation in experiment
94.1%
Stage #1: With sodium hydroxide In water at 50 - 60℃;
Stage #2: for 3 h;
A 500 ml four-neck flask equipped with a stirrer, a thermometer, a Dimroth condenser, and a titration funnel was loaded with (S)-3-amino-1-benzylpyrrolidine 17.6 g (0.1 mole, optical purity 99.5percent/ee), water 158.7 g, and Cation DS (manufactured by Sanyo Chemical Industries, Ltd.) 0.2 g and the pH of the mixture was adjusted to be 11+/-0.5 with an aqueous 48percent sodium hydroxide solution. While the mixture being stirred at 50 to 60°C, di-tert-butyl dicarbonate (hereinafter abbreviated as DiBoc) 26.2 g (0.12 mole) was dropwise added for about 2 hours. During the time, the reaction solution was adjusted at pH 11+/-0.5 with an aqueous 48percent sodium hydroxide solution. After being stirred for further 1 hour, the reaction solution was cooled to a room temperature and precipitated crystal was separated by filtration. The crystal was vacuum dried at 50°C to obtain (S)-1-benzyl-3-tert-butoxycarbonylaminopyrrolidine 26.0 g. The yield was 94.1percent and the chemical purity was 99.1 percent and an optical purity was 99.5percent ee. The same apparatus as that of Example 1 was loaded with (S)-1-benzyl-3-tert-butoxycarbonylaminopyrrolidine 26.0 g (optical purity 99.5percent ee), water 120 g, and 5percent Pd/C 2.6 g (PE type, 55.27percent water content, manufactured by N. E. Chemcat Corp.) and the contents were stirred at reaction temperature of 40°C for 10 hours under hydrogen ventilation. When the reaction solution was analyzed by GC, and the peak of the raw material disappeared and other than toluene only 3-tert-butoxycarbonylaminopyrrolidine was detected. After completion of the reaction, Pd/C was removed by filtration and the filtrate was concentrated to 30 g by an evaporator. Next, the concentrated product was mixed with toluene and concentrated to 20 g to remove water by azeotropic boiling. While being mixed, the concentrated solution was mixed slowly with n-hexane 25 g to precipitate a crystal and further stirred for 2 hour in an ice bath. The precipitated crystal was separated by filtration and vacuum dried to obtain (S)-3-tert-butoxycarbonylaminopyrrolidine 15.4 g. The yield was 87.4percent, the chemical purity was 99.5 areapercent, and an optical purity was 99.5 percent ee. The water content was 0.4percent.
Reference: [1] Patent: EP1640364, 2006, A1, . Location in patent: Page/Page column 10-11
[2] Journal of Medicinal Chemistry, 2001, vol. 44, # 11, p. 1815 - 1826
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