01
反应 #3846963
反应式
暂无可渲染的结构数据
暂无可渲染的结构数据
暂无可渲染的结构数据
暂无可渲染的结构数据
暂无可渲染的结构数据
相关文献 (1)
openreactiondata ↗doi:10.1039/C8SC04228D
反应条件: temp:0.00; pressure:0.00; stir:
来源 ID: ord-286eae15c5ea4000a3e3b94d9c9c85e62D 化学结构数据库编号 59778447
暂无可渲染的结构数据
SMILES
CC(C)(CO)C(=O)NCC1=CC=CC=C1Cl——
结构数据已核验 · 数据库编号 59778447
中间体产品
广灭灵代谢物FMC 65317
N-[(2-chlorophenyl)methyl]-3-hydroxy-2,2-dimethylpropanamide
CAS 171569-37-2Product ID 259756
✓
产品信息已核验
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 | 广灭灵代谢物FMC 65317 |
|---|---|
| English name | N-[(2-chlorophenyl)methyl]-3-hydroxy-2,2-dimethylpropanamide |
| IUPAC 名称 | — |
| CAS号 | 171569-37-2 |
| 数据库编号 | 59778447 |
| 分子式 | — |
| 分子量 | — |
产品信息
广灭灵代谢物FMC 65317
广灭灵代谢物FMC 65317（CAS 171569-37-2）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。
CAS号171569-37-2
数据库编号59778447
分子式—
更新时间2023-01-08
可能的应用方向
可能的应用方向
仅供专业研发与工业用途
数据库编号 59778447
计算性质
精确质量—
XLogP—
拓扑极性表面积—
氢键供体数—
氢键受体数—
可旋转键数—
- IUPAC 名称
- —
- InChIKey
- —
- SMILES
- CC(C)(CO)C(=O)NCC1=CC=CC=C1Cl
- InChI
- —
安全提示
安全与说明
仅供专业研发与工业用途。操作前请依据供应商提供的安全数据表完成风险评估。
合成路线数据
相关反应
12 条反应 · 12 篇文献
02
反应 #3829835
反应式
暂无可渲染的结构数据
+暂无可渲染的结构数据
+暂无可渲染的结构数据
+暂无可渲染的结构数据
›
暂无可渲染的结构数据
相关文献 (1)
openreactiondata ↗doi:10.1039/C8SC04228D
反应条件: temp:0.00; pressure:0.00; stir:
来源 ID: ord-4d01cab0424b4e2fa0d75a847ac3231303
反应 #3134696
反应式
暂无可渲染的结构数据
+暂无可渲染的结构数据
+暂无可渲染的结构数据
+暂无可渲染的结构数据
›
暂无可渲染的结构数据
相关文献 (1)
openreactiondata ↗doi:10.6084/m9.figshare.5104873.v1; patent:US08071625B2
反应条件: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
实验步骤: To a solution of N-(2-chlorobenzyl)-3-hydroxy-2,2-dimethylpropanamide (0.50 g, 2.07 mmol) in THF (5 mL) were added phthalimide (0.457 g, 3.10 mmol, 1.5 equiv.) and PPh3 (0.813 g, 3.10 mmol, 1.5 equiv.). DIAD (600 μL, 3.10 mmol, 1.5 equiv.) was added dropwise into the reaction mixture. The resulting mixture was stirred overnight. LC/MS indicated that starting material was consumed. The reaction mixture was concentrated. The resulting residue was purified on silica gel column a mixture of hexanes and ethyl acetate to give N-(2-chlorobenzyl)-3-(1,3-dioxoisoindolin-2-yl)-2,2-dimethylpropanamide (0.50 g, 65%). LRMS (M+H+) m/z 371.1. was consumed The reaction mixture was concentrated The resulting residue was purified on silica gel column a mixture of hexanes and ethyl acetate
来源 ID: ord-6acabc4af0fd41d781bd72884f79339804
反应 #3134695
反应式
暂无可渲染的结构数据
+暂无可渲染的结构数据
+暂无可渲染的结构数据
›
暂无可渲染的结构数据
相关文献 (1)
openreactiondata ↗doi:10.6084/m9.figshare.5104873.v1; patent:US08071625B2
反应条件: temp:80.01; pressure:0.00; stir:; See reaction.notes.procedure_details.
实验步骤: To a solution of methyl 3-hydroxy-2,2-dimethylpropanoate (1.0 g, 7.57 mmol) and 2-chlorobenzylamine (1.09 mL, 9.08 mmol, 1.2 equiv.) in toluene (10 mL) was added trimethylaluminum (2M in hexanes, 5.6 mL, 11.4 mmol, 1.5 equiv.). The reaction mixture was stirred at 80° C. for 2 hours. The reaction mixture was concentrated. The resulting residue was dissolved in EtOAc (100 mL). The organic layer was washed with saturated NaHCO3, dried over Na2SO4, and concentrated. The resulting residue was purified on silica gel column using a mixture of hexanes and ethyl acetate to give N-(2-chlorobenzyl)-3-hydroxy-2,2-dimethylpropanamide (1.55 g, 84%). LRMS (M+H+) m/z 242.1. The reaction mixture was concentrated The resulting residue was dissolved in EtOAc (100 mL) The organic layer was washed with saturated NaHCO3 dried over Na2SO4 concentrated The resulting residue was purified on silica gel column a mixture of hexanes and ethyl acetate
来源 ID: ord-74d8738b1782456c9ad0e5214729b31e05
反应 #3134694
反应式
暂无可渲染的结构数据
+暂无可渲染的结构数据
+暂无可渲染的结构数据
›
暂无可渲染的结构数据
相关文献 (1)
openreactiondata ↗doi:10.6084/m9.figshare.5104873.v1; patent:US08071625B2
反应条件: temp:80.01; pressure:0.00; stir:; See reaction.notes.procedure_details.
实验步骤: To a solution of methyl 3-hydroxy-2,2-dimethylpropanoate (1.0 g, 7.57 mmol) and 2-chlorobenzylamine (1.09 mL, 9.08 mmol, 1.2 equiv.) in toluene (10 mL) was added trimethylaluminum (2M in hexanes, 5.6 mL, 11.4 mmol, 1.5 equiv.). The reaction mixture was stirred at 80° C. for 2 hours. The reaction mixture was concentrated. The resulting residue was dissolved in EtOAc (100 mL). The organic layer was washed with saturated NaHCO3, dried over Na2SO4, and concentrated. The resulting residue was purified on silica gel column using a mixture of hexanes and ethyl acetate to give N-(2-chlorobenzyl)-3-hydroxy-2,2-dimethylpropanamide (1.55 g, 84%). LRMS (M+H+) m/z 242.1. The reaction mixture was concentrated The resulting residue was dissolved in EtOAc (100 mL) The organic layer was washed with saturated NaHCO3 dried over Na2SO4 concentrated The resulting residue was purified on silica gel column a mixture of hexanes and ethyl acetate
来源 ID: ord-74d8738b1782456c9ad0e5214729b31e06
反应 #3134676
反应式
暂无可渲染的结构数据
+暂无可渲染的结构数据
›
暂无可渲染的结构数据
相关文献 (1)
openreactiondata ↗doi:10.6084/m9.figshare.5104873.v1; patent:US08071625B2
反应条件: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
实验步骤: To a solution of N-(2-chlorobenzyl)-3-hydroxy-2,2-dimethylpropanamide (30 mg, 0.12 mmol), in CH2Cl2 were added DMAP and 4-ethylphenylisocyanate (21 μL, 0.15 mmol, 1.5 equiv.). The reaction mixture was stirred for 1 h. The reaction mixture was concentrated. The resulting residue was to purify on RP-HPLC to give 3-(2-chlorobenzylamino)-2,2-dimethyl-3-oxopropyl 4-ethylphenylcarbamate (10 mg, 17%). LRMS (M+H+) m/z 389.1. The reaction mixture was concentrated to purify on RP-HPLC
来源 ID: ord-5902bfb0da7144359c909edba60c301507
反应 #3134675
反应式
暂无可渲染的结构数据
+暂无可渲染的结构数据
›
暂无可渲染的结构数据
相关文献 (1)
openreactiondata ↗doi:10.6084/m9.figshare.5104873.v1; patent:US08071625B2
反应条件: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
实验步骤: To a solution of N-(2-chlorobenzyl)-3-hydroxy-2,2-dimethylpropanamide (30 mg, 0.12 mmol), in CH2Cl2 were added DMAP and 4-ethylphenylisocyanate (21 μL, 0.15 mmol, 1.5 equiv.). The reaction mixture was stirred for 1 h. The reaction mixture was concentrated. The resulting residue was to purify on RP-HPLC to give 3-(2-chlorobenzylamino)-2,2-dimethyl-3-oxopropyl 4-ethylphenylcarbamate (10 mg, 17%). LRMS (M+H+) m/z 389.1. The reaction mixture was concentrated to purify on RP-HPLC
来源 ID: ord-5902bfb0da7144359c909edba60c301508
反应 #3134674
反应式
暂无可渲染的结构数据
+暂无可渲染的结构数据
+暂无可渲染的结构数据
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暂无可渲染的结构数据
相关文献 (1)
openreactiondata ↗doi:10.6084/m9.figshare.5104873.v1; patent:US08071625B2
反应条件: temp:80.01; pressure:0.00; stir:; See reaction.notes.procedure_details.
实验步骤: To a solution of methyl 3-hydroxy-2,2-dimethylpropanoate (1 g, 7.31 mmol) and 2-chlorobenzylamine (1 mL, 8.75 mmol, 1.2 equiv.) in toluene (7 mL) was added trimethylaluminum (2 M in hexane, 5.4 mL, 10.8 mmol, 1.5 equiv.). The reaction mixture was stirred at 80° C. for 2 h. The reaction mixture was quenched with saturated NaHCO3. The resulting mixture was extracted with EtOAc. The organic layer was dried over Na2SO4 and concentrated to give N-(2-chlorobenzyl)-3-hydroxy-2,2-dimethylpropanamide (1.5 g, 85%), which was used without further purification. LRMS (M+H+) m/z 242.1. The reaction mixture was quenched with saturated NaHCO3 The resulting mixture was extracted with EtOAc The organic layer was dried over Na2SO4 concentrated
来源 ID: ord-afd96c4c71a64cd48db01043faa14c7909
反应 #2254916
反应式
暂无可渲染的结构数据
+暂无可渲染的结构数据
+暂无可渲染的结构数据
+暂无可渲染的结构数据
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暂无可渲染的结构数据
相关文献 (1)
openreactiondata ↗doi:10.1039/C8SC04228D
反应条件: temp:0.00; pressure:0.00; stir:
来源 ID: ord-286eae15c5ea4000a3e3b94d9c9c85e610
反应 #2237788
反应式
暂无可渲染的结构数据
+暂无可渲染的结构数据
+暂无可渲染的结构数据
+暂无可渲染的结构数据
›
暂无可渲染的结构数据
相关文献 (1)
openreactiondata ↗doi:10.1039/C8SC04228D
反应条件: temp:0.00; pressure:0.00; stir:
来源 ID: ord-4d01cab0424b4e2fa0d75a847ac3231311
反应 #686755
反应式
暂无可渲染的结构数据
+暂无可渲染的结构数据
+暂无可渲染的结构数据
+暂无可渲染的结构数据
›
暂无可渲染的结构数据
相关文献 (1)
openreactiondata ↗doi:10.6084/m9.figshare.5104873.v1; patent:US08071625B2
反应条件: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
实验步骤: To a solution of N-(2-chlorobenzyl)-3-hydroxy-2,2-dimethylpropanamide (0.50 g, 2.07 mmol) in THF (5 mL) were added phthalimide (0.457 g, 3.10 mmol, 1.5 equiv.) and PPh3 (0.813 g, 3.10 mmol, 1.5 equiv.). DIAD (600 μL, 3.10 mmol, 1.5 equiv.) was added dropwise into the reaction mixture. The resulting mixture was stirred overnight. LC/MS indicated that starting material was consumed. The reaction mixture was concentrated. The resulting residue was purified on silica gel column a mixture of hexanes and ethyl acetate to give N-(2-chlorobenzyl)-3-(1,3-dioxoisoindolin-2-yl)-2,2-dimethylpropanamide (0.50 g, 65%). LRMS (M+H+) m/z 371.1. was consumed The reaction mixture was concentrated The resulting residue was purified on silica gel column a mixture of hexanes and ethyl acetate
来源 ID: ord-6acabc4af0fd41d781bd72884f79339812
反应 #686754
反应式
暂无可渲染的结构数据
+暂无可渲染的结构数据
+暂无可渲染的结构数据
›
暂无可渲染的结构数据
相关文献 (1)
openreactiondata ↗doi:10.6084/m9.figshare.5104873.v1; patent:US08071625B2
反应条件: temp:80.01; pressure:0.00; stir:; See reaction.notes.procedure_details.
实验步骤: To a solution of methyl 3-hydroxy-2,2-dimethylpropanoate (1.0 g, 7.57 mmol) and 2-chlorobenzylamine (1.09 mL, 9.08 mmol, 1.2 equiv.) in toluene (10 mL) was added trimethylaluminum (2M in hexanes, 5.6 mL, 11.4 mmol, 1.5 equiv.). The reaction mixture was stirred at 80° C. for 2 hours. The reaction mixture was concentrated. The resulting residue was dissolved in EtOAc (100 mL). The organic layer was washed with saturated NaHCO3, dried over Na2SO4, and concentrated. The resulting residue was purified on silica gel column using a mixture of hexanes and ethyl acetate to give N-(2-chlorobenzyl)-3-hydroxy-2,2-dimethylpropanamide (1.55 g, 84%). LRMS (M+H+) m/z 242.1. The reaction mixture was concentrated The resulting residue was dissolved in EtOAc (100 mL) The organic layer was washed with saturated NaHCO3 dried over Na2SO4 concentrated The resulting residue was purified on silica gel column a mixture of hexanes and ethyl acetate
来源 ID: ord-74d8738b1782456c9ad0e5214729b31ePubChem References
公开参考资料
以下资料来自该化合物的公开数据库参考记录。