182760-06-1
| Name | 4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)b utan-2-yl]-1,3-thiazol-4-yl]benzonitrile |
| CAS | 182760-06-1 |
| Molecular Formula | C22H17F2N5OS |
| MDL Number | MFCD00941002 |
| Molecular Weight | 437.47 |
| MOL File | 182760-06-1.mol |
Chemical Properties
| Melting point | 64-66°C |
| alpha | D24 -29.1° (c = 1.03 in methanol) |
| Boiling point | 674.9±65.0 °C(Predicted) |
| density | 1.38±0.1 g/cm3(Predicted) |
| storage temp. | -20°C Freezer |
| solubility | DMF: 25 mg/ml; DMF:PBS (pH 7.2) (1:4): 0.25 mg/ml; DMSO: 20 mg/ml; Ethanol: 5 mg/ml |
| form | A crystalline solid |
| pka | 11.62±0.29(Predicted) |
| color | Off-white to yellow |
| Optical Rotation | [α]/D -27 to -33°, c =1 in methanol |
| InChI | InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1 |
| InChIKey | OPAHEYNNJWPQPX-RCDICMHDSA-N |
| SMILES | C(#N)C1=CC=C(C2=CSC([C@H](C)[C@](C3=CC=C(F)C=C3F)(O)CN3C=NC=N3)=N2)C=C1 |
Safety Data
| Symbol(GHS) |  GHS07 |
| Signal word | Warning |
| Hazard statements | H315-H319-H335 |
| Precautionary statements | P280-P305+P351+P338-P337+P313 |
| WGK Germany | WGK 3 |
| Storage Class | 11 - Combustible Solids |
| Hazard Classifications | Eye Irrit. 2 Skin Irrit. 2 STOT SE 3 |