| Identification | Back Directory | [Name]
N-BOC-3-AZA-HEPTAN-1-ONE | [CAS]
870842-23-2 | [Synonyms]
1-BOC-3-OXOAZEPANE
N-BOC-3-AZA-HEPTAN-1-ONE
N-Boc-3-azacycloheptan-1-one
Azepan-3-one, N-BOC protected
1H-Azepine-1-carboxylic acid, hexahydro-3-oxo-, 1,1-dimethylethyl ester
tert-Butyl 3-oxoazepane-1-carboxylate, 1-(tert-Butoxycarbonyl)-3-oxoazepane, 1-(tert-Butoxycarbonyl)-3-oxohomopiperidine | [Molecular Formula]
C11H19NO3 | [MDL Number]
MFCD08443803 | [MOL File]
870842-23-2.mol | [Molecular Weight]
213.27 |
| Chemical Properties | Back Directory | [Boiling point ]
308.2±35.0 °C(Predicted) | [density ]
1.072±0.06 g/cm3(Predicted) | [storage temp. ]
Sealed in dry,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 |
| Hazard Information | Back Directory | [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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