172649-40-0
| Name | 3-[(4S)-5-OXO-2-(TRIFLUOROMETHYL)-1,4,5,6,7,8-HEXAHYDROQUINOLIN-4-YL]BENZONITRILE |
| CAS | 172649-40-0 |
| Molecular Formula | C17H13F3N2O |
| MDL Number | MFCD00944017 |
| Molecular Weight | 318.29 |
| MOL File | 172649-40-0.mol |
Chemical Properties
| Boiling point | 420.4±45.0 °C(Predicted) |
| density | 1.36±0.1 g/cm3(Predicted) |
| storage temp. | 2-8°C |
| solubility | DMSO: 2mg/mL, clear |
| form | powder |
| pka | -0.32±0.60(Predicted) |
| color | white to beige |
| 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 |