Physicochemical Properties
| Molecular Formula | C10H10BR2N4OS |
| Molecular Weight | 394.085598468781 |
| Exact Mass | 393.892 |
| CAS # | 2230880-25-6 |
| PubChem CID | 91754488 |
| Appearance | White to off-white solid powder |
| LogP | 3.2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Heavy Atom Count | 18 |
| Complexity | 295 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | N1(C2=NC(N3C=NC(Br)=C3Br)=CS2)CCOCC1 |
| InChi Key | KEFGZKYLWGZFFS-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C10H10Br2N4OS/c11-8-9(12)16(6-13-8)7-5-18-10(14-7)15-1-3-17-4-2-15/h5-6H,1-4H2 |
| Chemical Name | 4-[4-(4,5-dibromoimidazol-1-yl)-1,3-thiazol-2-yl]morpholine |
| 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]. Ar-v7 inhibitors. Patent WO2018114781A1. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~83.33 mg/mL (~211.45 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (5.28 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (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 20.8 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.08 mg/mL (5.28 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 20.8 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 | 2.5375 mL | 12.6875 mL | 25.3749 mL | |
| 5 mM | 0.5075 mL | 2.5375 mL | 5.0750 mL | |
| 10 mM | 0.2537 mL | 1.2687 mL | 2.5375 mL |