Physicochemical Properties
| Molecular Formula | C17H13F2NO4S |
| Molecular Weight | 365.3512 |
| Exact Mass | 365.053 |
| CAS # | 1672666-82-8 |
| PubChem CID | 117947105 |
| Appearance | White to off-white solid powder |
| Density | 1.52±0.1 g/cm3(Predicted) |
| Boiling Point | 530.6±50.0 °C(Predicted) |
| LogP | 2.1 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 25 |
| Complexity | 643 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | GTHLUQQEKIJSME-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C17H13F2NO4S/c1-25(22,23)15-3-2-14(12-7-13(19)17(21)16(12)15)24-11-5-9(8-20)4-10(18)6-11/h2-6,13,17,21H,7H2,1H3 |
| Chemical Name | 3-fluoro-5-[(2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile |
| HS Tariff Code | 2934.99.9001 |
| Storage |
Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition | Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs) |
Biological Activity
| References |
[1]. Aryl ethers and uses thereof. WO2015035223A1. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~273.71 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (6.84 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.7371 mL | 13.6855 mL | 27.3710 mL | |
| 5 mM | 0.5474 mL | 2.7371 mL | 5.4742 mL | |
| 10 mM | 0.2737 mL | 1.3686 mL | 2.7371 mL |