| Company Name: |
SPIRO PHARMA |
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eric_feng1954@126.com |
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| | 1,4-Thiazepan-5-one Basic information |
| Product Name: | 1,4-Thiazepan-5-one | | Synonyms: | 1,4-Thiazepan-5-one;Tetrahydro-1,4-thiazepan-5-one;1,4-Thiazepin-5(2H)-one,tetrahydro-;Perhydro-1,4-thazepin-5-one | | CAS: | 2896-98-2 | | MF: | C5H9NOS | | MW: | 131.2 | | EINECS: | | | Product Categories: | | | Mol File: | 2896-98-2.mol |  |
| | 1,4-Thiazepan-5-one Chemical Properties |
| Melting point | 113-114 °C | | Boiling point | 347.4±35.0 °C(Predicted) | | density | 1.129±0.06 g/cm3(Predicted) | | storage temp. | Keep in dark place,Inert atmosphere,Room temperature | | form | solid | | pka | 15.80±0.20(Predicted) | | Appearance | White to off-white Solid | | InChI | 1S/C5H9NOS/c7-5-1-3-8-4-2-6-5/h1-4H2,(H,6,7) | | InChIKey | YBUWZZKYXPWDGO-UHFFFAOYSA-N | | SMILES | O=C1CCSCCN1 |
| Hazard Codes | T | | Risk Statements | 25-52 | | Safety Statements | 45 | | RIDADR | UN 2810 6.1 / PGIII | | WGK Germany | 3 | | Storage Class | 6.1C - Combustible acute toxic Cat.3
toxic compounds or compounds which causing chronic effects | | Hazard Classifications | Acute Tox. 3 Oral
Aquatic Chronic 2 |
| | 1,4-Thiazepan-5-one Usage And Synthesis |
| Uses | 1,4-Thiazepan-5-one can be used for combination therapy of hepatitis B infections. | | Synthesis | General procedure for the synthesis of tetrahydro-1,4-thiopyran-5-one from tetrahydro-4H-thiopyran-4-one oxime: to an acetone/water (20 mL/20 mL) solution of compound 2 (1.0 g, 7.6 mmol) was added p-toluene sulfonyl chloride (TsCl, 2.16 g, 11.4 mmol) and sodium carbonate (Na2CO3, 1.2 g, 23.2 mmol). The reaction mixture was stirred at 60 °C for 16 hours. After completion of the reaction, the solvent was removed by concentration under reduced pressure. The residue was extracted with ethyl acetate (EA, 20 mL x 3). The organic layers were combined, dried over anhydrous sodium sulfate (Na2SO4), filtered and the filtrate was concentrated to give compound 3 (740 mg, 74% yield) as a white solid. | | References | [1] Patent: US2015/197493, 2015, A1. Location in patent: Paragraph 0777; 0780; 0781
[2] Patent: WO2017/15106, 2017, A1. Location in patent: Page/Page column 28; 29
[3] Gazzetta Chimica Italiana, 1948, vol. 78, p. 207,216
[4] Journal of Organic Chemistry, 1955, vol. 20, p. 871,873
[5] Helvetica Chimica Acta, 1974, vol. 57, p. 2562 - 2571 |
| | 1,4-Thiazepan-5-one Preparation Products And Raw materials |
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