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[(Z)-3,3-dimethylbut-1-enyl]boronic acid
结构、标识符和计算性质已按 CAS 与数据库记录完成匹配。
| 中文名称 | [(Z)-3,3-dimethylbut-1-enyl]boronic acid |
|---|---|
| English name | [(Z)-3,3-dimethylbut-1-enyl]boronic acid |
| IUPAC 名称 | — |
| CAS号 | 121021-32-7 |
| 数据库编号 | 13201836 |
| 分子式 | — |
| 分子量 | — |
产品信息
[(Z)-3,3-dimethylbut-1-enyl]boronic acid（CAS 121021-32-7）的产品身份、结构标识及相关反应资料，供化学中间体检索、研发和采购评估使用。
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数据库编号 13201836
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合成路线数据
12 条反应 · 12 篇文献
反应条件: temp:0.00; pressure:0.00; stir:
来源 ID: ord-1831f4f6c13e4429a3e65d76f03a6aa3反应条件: temp:0.00; pressure:0.00; stir:
来源 ID: ord-be5f8bee84394c1e9caec8600436b3e3反应条件: temp:0.00; pressure:0.00; stir:
来源 ID: ord-1fc13b97c85c491594c071bc8c5131f1反应条件: temp:0.00; pressure:0.00; stir:
来源 ID: ord-cc003bfed4ad46db9571ed4686548fd6反应条件: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
实验步骤: The title compound was prepared from 1-(6-chloro-pyridin-3-ylmethyl)-3-hydroxy-1H-thieno[3,2-d]pyrimidine-2,4-dione and 2-tert-butyl vinyl boronic acid via general procedure C. The crude product was purified by mass-triggered preparative HPLC. 1H NMR (DMSO-d6) δ 10.8 (bs, 1H), 8.53 (d, 1H, J=2.1 Hz), 8.14 (d, 1H, J=5.4 Hz), 7.62 (dd, 1H, J=2.1, 7.8 Hz), 7.38 (d, 1H, J=5.1 Hz), 7.36 (d, 1H, J=7.8 Hz), 6.78 (d, 1H, J=16.2 Hz), 6.35 (d, 1H, J=16.2 Hz), 5.29 (s, 2H), 1.09 (s, 9H); Electrospray MS: 358 (M+H); retention time: 2.62 min. The crude product was purified by mass-triggered preparative HPLC
来源 ID: ord-5968eb5aca834b92af452ccce89490a4反应条件: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
实验步骤: The title compound was prepared from 1-(6-chloro-pyridin-3-ylmethyl)-3-hydroxy-1H-thieno[3,2-d]pyrimidine-2,4-dione and 2-tert-butyl vinyl boronic acid via general procedure C. The crude product was purified by mass-triggered preparative HPLC. 1H NMR (DMSO-d6) δ 10.8 (bs, 1H), 8.53 (d, 1H, J=2.1 Hz), 8.14 (d, 1H, J=5.4 Hz), 7.62 (dd, 1H, J=2.1, 7.8 Hz), 7.38 (d, 1H, J=5.1 Hz), 7.36 (d, 1H, J=7.8 Hz), 6.78 (d, 1H, J=16.2 Hz), 6.35 (d, 1H, J=16.2 Hz), 5.29 (s, 2H), 1.09 (s, 9H); Electrospray MS: 358 (M+H); retention time: 2.62 min. The crude product was purified by mass-triggered preparative HPLC
来源 ID: ord-5968eb5aca834b92af452ccce89490a4反应条件: temp:0.00; pressure:0.00; stir:
来源 ID: ord-1831f4f6c13e4429a3e65d76f03a6aa3反应条件: temp:0.00; pressure:0.00; stir:
来源 ID: ord-be5f8bee84394c1e9caec8600436b3e3反应条件: temp:0.00; pressure:0.00; stir:
来源 ID: ord-cc003bfed4ad46db9571ed4686548fd6反应条件: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
实验步骤: The product from Example 140A and 3,3-dimethyl-1-butenylboronic acid were processed using the method analogous to that described in Example 110C to provide the title compound. 1H NMR (400 MHz, DMSO-d6) δ ppm 10.32-10.43 (bs, 1H), 8.99 (dd, J=7.0, 1.7 Hz, 1H), 8.56 (dd, J=4.1, 1.7 Hz, 1H), 7.37-7.43 (m, 2H), 7.13-7.21 (m, 2H), 7.04 (dd, J=7.0, 4.1 Hz, 1H), 6.63 (d, J=16.3 Hz, 1H), 6.08 (d, J=16.5 Hz, 1H), 3.70 (s, 2H), 1.01 (s, 9H); MS (APCI) m/z 353 (M+H)+.
来源 ID: ord-8186599a7d2c4578b2d081489185b93a反应条件: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
实验步骤: 3,3-Dimethyl-1-butenylboronic acid (Aalenchem) and the product from Example 110B were processed using the method analogous to that described in Example 110C to provide the title compound. 1H NMR (500 MHz, DMSO-d6) δ ppm 10.03-10.05 (bs, 1H), 9.00 (dd, J=6.9, 1.7 Hz, 1H), 8.57 (dd, J=4.1, 1.7 Hz, 1H), 7.03 (dd, J=6.9, 4.1 Hz, 1H), 6.75 (d, J=16.3 Hz, 1H), 6.23 (d, J=16.3 Hz, 1H), 2.26 (s, 2H), 1.09 (s, 9H), 1.07 (s, 9H); MS (ESI) m/z 315 (M+H)+.
来源 ID: ord-791790233c89419b98e11d91535a1acc反应条件: temp:120.01; pressure:0.00; stir:; See reaction.notes.procedure_details.
实验步骤: Argon was bobbled through a mixture of N-(2-Iodo-benzyloxy)-2-[(pyridin-4-ylmethyl)-amino]-benzamide (example 360, 151 mg, 0.33 mmol) in toluene (20 ml) for 10 to 15 minutes. Tetrakis(triphenylphosphine) palladium (19 mg) was added and the mixture was stirred for 10 minutes before addition of 3,3-dimethyl-1-butenylboronic acid (Aldrich, 50 mg) and a degassed 2M solution of sodium carbonate (0.329 ml). The reaction flask (screw-cap) was sealed and the reaction mixture was heated to 120° C. for 3 hours. More tetrakis(triphenylphosphine) palladium (0.05 eq.), 2M sodium carbonate (0.329 ml), and 3,3-dimethyl-1-butenylboronic acid (50 mg) was added and stirring was continued at 120° C. over night. The mixture was cooled to room temperature and 25% ammonium acetate was added and stirring was continued for 10 min. The mixture was partitioned between EtOAc and water. The aqueous phase was extracted with EtOAc and the combined organic layers were washed with brine, dried (MgSO4) and evaporated under reduced pressure. The residue was subjected to chromatography on silica gel (elution with 1% methanol in dichloromethane v/v) and gave the title compound (130 mg). 13C-NMR (CDCl3) δ 168.9, 149.8, 149.1, 148.7, 145.1, 138.8, 133.4, 131.1, 129.2, 127.4, 126.8, 126.2, 122.0, 121.5, 115.7, 112.8, 112.0, 76.2, 46.1, 33.8, 29.6. The reaction flask (screw-cap) was sealed was continued at 120° C. over night The mixture was cooled to room temperature stirring The mixture was partitioned between EtOAc and water The aqueous phase was extracted with EtOAc the combined organic layers were washed with brine dried (MgSO4) evaporated under reduced pressure elution with 1% methanol in dichloromethane v/v) and
来源 ID: ord-77987d5f2ecf49febc0670d69343d582PubChem References
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