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| | N-Boc-hexahydro-1H-azepin-4-one Basic information |
| | N-Boc-hexahydro-1H-azepin-4-one Chemical Properties |
| Melting point | 145 °C | | Boiling point | 90-1000C/0.5mmHg | | density | 1.072±0.06 g/cm3(Predicted) | | refractive index | n20/D 1.467 | | storage temp. | 2-8°C | | solubility | Soluble in Chloroform, Dichloromethane, Ethanol and Ethyl Ether. | | pka | -1.50±0.20(Predicted) | | form | Liquid or Low Melting Solid | | color | Colorless to yellow | | Sensitive | Air Sensitive | | InChI | InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12/h4-8H2,1-3H3 | | InChIKey | PMLBUVZPRKXMOX-UHFFFAOYSA-N | | SMILES | N1(C(OC(C)(C)C)=O)CCCC(=O)CC1 | | CAS DataBase Reference | 188975-88-4(CAS DataBase Reference) |
| Hazard Codes | Xi,Xn | | Risk Statements | 36/37/38-22 | | Safety Statements | 26-36/37/39 | | WGK Germany | WGK 3 | | HazardClass | IRRITANT | | HS Code | 29242990 | | Storage Class | 10 - Combustible liquids | | Hazard Classifications | Acute Tox. 4 Oral
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| | N-Boc-hexahydro-1H-azepin-4-one Usage And Synthesis |
| Chemical Properties | Yellow Oil | | Uses | It is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuffs. It is a fine chemical intermediate. | | Synthesis | General procedure for the synthesis of tert-butyl 4-oxoazepane-1-carboxylate from ethyl 1-Boc-5-oxoazepane-4-carboxylate: to a solution of 1-tert-butyl 5-oxoazepane-1,4-dicarboxylate (Compound 82.1, 19.0 g, 66.6 mmol) of 1,4-dioxane (190 mL) was added sodium hydroxide (4.00 g) dropwise , 100 mmol) to a solution of water (100 mL). The reaction mixture was stirred at room temperature overnight. Upon completion of the reaction, the pH was adjusted to 4-5 with 3M aqueous hydrochloric acid solution and extracted with ethyl acetate (2 x 50 mL). The organic phases were combined, washed with brine (2 × 10 mL), dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure. The crude product was purified by silica gel column chromatography using ethyl acetate/petroleum ether (1:3) as eluent to afford tert-butyl 4-oxoazepane-1-carboxylate (11 g, 77%) as a yellow oil. | | References | [1] Patent: WO2004/35569, 2004, A2. Location in patent: Page/Page column 58
[2] Archiv der Pharmazie, 2013, vol. 346, # 3, p. 200 - 209
[3] Patent: WO2014/8197, 2014, A1. Location in patent: Page/Page column 151
[4] Patent: WO2015/95767, 2015, A1. Location in patent: Page/Page column 166
[5] Patent: WO2005/40169, 2005, A2. Location in patent: Page/Page column 84 |
| | N-Boc-hexahydro-1H-azepin-4-one Preparation Products And Raw materials |
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