3-[(4S)-5-OXO-2-(TRIFLUOROMETHYL)-1,4,5,6,7,8-HEXAHYDROQUINOLIN-4-YL]BENZONITRILE 基本信息
| 中文名称 | 3-[(4S)-5-OXO-2-(TRIFLUOROMETHYL)-1,4,5,6,7,8-HEXAHYDROQUINOLIN-4-YL]BENZONITRILE |
|---|---|
| 中文同义词 | 化合物 T29208;化合物 ZD-0947 |
| 英文名称 | 3-[(4S)-5-Oxo-2-(trifluoromethyl)-1,4,5,6,7,8-hexahydroquinolin-4-yl]benzonitrile |
| 英文同义词 | ZD0947;(S)-3-(5-Oxo-2-(trifluoromethyl)-1,4,5,6,7,8-hexahydroquinolin-4-yl)benzonitrile;ZD0947 >=98% (HPLC);AZD 0947;AZD0947;AZD-0947;Benzonitrile, 3-[(4S)-1,4,5,6,7,8-hexahydro-5-oxo-2-(trifluoromethyl)-4-quinolinyl]-;3-[(4S)-5-Oxo-2-(trifluoromethyl)-1,4,5,6,7,8-hexahydroquinolin-4-yl]benzonitrile |
| CAS号 | 172649-40-0 |
| 分子式 | C17H13F3N2O |
| 分子量 | 318.29 |
| EINECS号 | |
| 相关类别 | 制剂-激活剂 |
| Mol文件 | 172649-40-0.mol |
| 结构式 | ![3-[(4S)-5-OXO-2-(TRIFLUOROMETHYL)-1,4,5,6,7,8-HEXAHYDROQUINOLIN-4-YL]BENZONITRILE 结构式](CAS/GIF/172649-40-0.gif) |
3-[(4S)-5-OXO-2-(TRIFLUOROMETHYL)-1,4,5,6,7,8-HEXAHYDROQUINOLIN-4-YL]BENZONITRILE 性质
| 沸点 | 420.4±45.0 °C(Predicted) |
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| 密度 | 1.36±0.1 g/cm3(Predicted) |
| 储存条件 | 2-8°C |
| 溶解度 | DMSO: 2mg/mL, clear |
| 酸度系数(pKa) | -0.32±0.60(Predicted) |
| 形态 | powder |
| 颜色 | white to beige |
| 旋光度 (Optical Rotation) | [α]/D -625 to -575°, c =0.5 in methanol |
| InChI | 1S/C17H13F3N2O/c18-17(19,20)15-8-12(11-4-1-3-10(7-11)9-21)16-13(22-15)5-2-6-14(16)23/h1,3-4,7-8,12,22H,2,5-6H2/t12-/m0/s1 |
| InChIKey | RUVMMEREJMHLOS-LBPRGKRZSA-N |
| SMILES | O=C1C2=C(NC(C(F)(F)F)=C[C@H]2C3=CC(C#N)=CC=C3)CCC1 |
安全信息
| WGK Germany | WGK 3 |
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| 存储类别 | 11 - 可燃固体 |