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| | N-BOC-3-AZA-HEPTAN-1-ONE Basic information |
| Product Name: | N-BOC-3-AZA-HEPTAN-1-ONE | | Synonyms: | N-BOC-3-AZA-HEPTAN-1-ONE;Azepan-3-one, N-BOC protected;tert-Butyl 3-oxoazepane-1-carboxylate, 1-(tert-Butoxycarbonyl)-3-oxoazepane, 1-(tert-Butoxycarbonyl)-3-oxohomopiperidine;1-BOC-3-OXOAZEPANE;N-Boc-3-azacycloheptan-1-one;1H-Azepine-1-carboxylic acid, hexahydro-3-oxo-, 1,1-dimethylethyl ester;1-Boc-azepan-3-one;N-Boc-3-oxoazepane | | CAS: | 870842-23-2 | | MF: | C11H19NO3 | | MW: | 213.27 | | EINECS: | | | Product Categories: | Carbonyl Compounds;Heterocycles | | Mol File: | 870842-23-2.mol |  |
| | 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 |
| | 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 |
| | N-BOC-3-AZA-HEPTAN-1-ONE Preparation Products And Raw materials |
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