N-BOC-3-AZA-HEPTAN-1-ONE Chemical Properties

Boiling point:

308.2±35.0 °C(Predicted)

Density 

1.072±0.06 g/cm3(Predicted)

storage temp. 

2-8°C

pka

-1.63±0.20(Predicted)

Appearance

White to yellow Solid

InChI

InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-5-4-6-9(13)8-12/h4-8H2,1-3H3

InChIKey

HMWANNJNYUPZPN-UHFFFAOYSA-N

SMILES

N1(C(OC(C)(C)C)=O)CCCCC(=O)C1

Safety Information

HS Code 

2914290090

N-BOC-3-AZA-HEPTAN-1-ONE Usage And Synthesis

Synthesis

GENERAL STEPS: To a solution of 1-benzyl-azepan-3-one (5.4 g, 26.6 mmol) in methanol (1000 mL) was added wet Pd/C (3 g, 50% water content) and di-tert-butyl dicarbonate (6.4 g, 29.3 mmol). The mixture was transferred to a hydrogenation flask and the reaction solution was stirred under hydrogenation conditions (H2, 50 psi) for 12 h at room temperature. The progress of the reaction was monitored by TLC and after confirming the completion of the reaction, the reaction solution was filtered to remove the catalyst and the filtrate was subsequently evaporated to afford N-Boc-3-azepinone (oil, 5.6 g, 100% yield).1H NMR (400 MHz, d6-DMSO): δppm 4.04-3.96 (m, 2H), 3.45-3.36 (m, 2H) , 2.55-2.52 (m, 2H), 1.85-1.72 (m, 4H), 1.53-1.48 (m, 9H).

References

[1] Patent: US2017/313683, 2017, A1. Location in patent: Paragraph 1043-1044

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