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934664-41-2

934664-41-2 Structure

934664-41-2 Structure
IdentificationBack Directory
[Name]

1-Boc-3-methylideneazetid...
[CAS]

934664-41-2
[Synonyms]

104893
eneazetidine-1-CarboxyL
1-Boc-3-Methylene-azetidine
1-Boc-3-methylideneazetid...
1-Boc-3-Methylideneazetidine
3-Methylideneazetidine,N-BOCprotected
1-(tert-Butoxycarbonyl)-3-Methyleneazetidine
tert-butyl 3-Methyleneazetidine-1-carboxylate
tert-butyl 3-methylideneazetidine-1-carboxylate
3-Methylene-azetidine-1-carboxylic acid tert-butyl ester
1-Azetidinecarboxylic acid, 3-methylene-, 1,1-dimethylethyl ester
[Molecular Formula]

C9H15NO2
[MDL Number]

MFCD12031229
[MOL File]

934664-41-2.mol
[Molecular Weight]

169
Questions And AnswerBack Directory
[Uses]

tert-Butyl 3-Methyleneazetidine-1-carboxylate is a useful reagent used in the preparation of functionalized difluorocyclopropanes as building blocks for drug discoveries.
Chemical PropertiesBack Directory
[Boiling point ]

214.8±29.0 °C(Predicted)
[density ]

1.02±0.1 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,2-8°C
[form ]

clear liquid
[pka]

-1.56±0.20(Predicted)
[color ]

Colorless to Almost colorless
[InChI]

InChI=1S/C9H15NO2/c1-7-5-10(6-7)8(11)12-9(2,3)4/h1,5-6H2,2-4H3
[InChIKey]

MECAHFSQQZQZOI-UHFFFAOYSA-N
[SMILES]

N1(C(OC(C)(C)C)=O)CC(=C)C1
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H227
[Precautionary statements ]

P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235
[HS Code ]

2933998090
Spectrum DetailBack Directory
[Spectrum Detail]

1-Boc-3-methylideneazetid...(934664-41-2)1HNMR
Hazard InformationBack Directory
[Synthesis]

1-Boc-3-azetidinone

398489-26-4

Methyltriphenylphosphonium bromide

1779-49-3

1-Azetidinecarboxylic acid, 3-methylene-, 1,1-dimethylethyl ester

934664-41-2

The general procedure for the synthesis of 1-Boc-3-methylene azetidine from 1-Boc-3-azetidinone and methyltriphenylphosphonium bromide was as follows: first, a mixture of potassium ethanol/tert-butanol (15.5 g, 137 mmol) and methyltriphenylphosphonium bromide (49 g, 137 mmol) in ethyl ether (300 mL) was stirred for 1 hour at room temperature. Subsequently, 1-Boc-3-azetidinone (10 g, 58 mmol, dissolved in 100 mL of ether) was added to the reaction system. The reaction mixture was continued to be stirred at 35°C for 2 hours, after which it was cooled to room temperature. The reaction mixture was filtered through a diatomaceous earth pad and the filter cake was washed with ether. The combined filtrates were extracted by partitioning with water, washed twice each sequentially with water and brine, and the organic phase was dried over anhydrous sodium sulfate, filtered, and concentrated in vacuum to give an orange-colored oil. The crude product was purified by column chromatography using a hexane solution of 10% ethyl acetate as eluent. The target fraction was collected and concentrated in vacuum to give 1-Boc-3-methylene azetidine (9.80 g, 58 mmol, 100% yield) as a colorless oil. The structure of the product was confirmed by 1H NMR (400 MHz, DMSO) and GC-MS: 1H NMR (400 MHz, DMSO): δ 5.05-4.85 (m, 2H), 4.95-4.63 (m, 4H), 1.45 (s, 9H); GC-MS (C9H15NO2): m/z 169.

[References]

[1] Patent: WO2007/44515, 2007, A1. Location in patent: Page/Page column 175
[2] Patent: WO2008/76415, 2008, A1. Location in patent: Page/Page column 339-340
[3] Patent: WO2008/124085, 2008, A2. Location in patent: Page/Page column 190
[4] ACS Medicinal Chemistry Letters, 2012, vol. 3, # 5, p. 416 - 421
[5] Patent: WO2012/4400, 2012, A1. Location in patent: Page/Page column 47-48
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