Physicochemical Properties
| Molecular Formula | C16H11F4N5O2 |
| Molecular Weight | 381.28445649147 |
| Exact Mass | 381.084 |
| CAS # | 2417395-15-2 |
| PubChem CID | 149205919 |
| Appearance | White to off-white solid powder |
| LogP | 1.7 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 27 |
| Complexity | 590 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | C1(=O)N(CC2=CC(F)=CN=C2)N=C(C2=CN=C(OCC(F)(F)F)N=C2)C=C1 |
| InChi Key | XFPJKQRXBAFXNK-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C16H11F4N5O2/c17-12-3-10(4-21-7-12)8-25-14(26)2-1-13(24-25)11-5-22-15(23-6-11)27-9-16(18,19)20/h1-7H,8-9H2 |
| Chemical Name | 2-[(5-fluoropyridin-3-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one |
| 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]. Preparation of substituted pyridazinones for use in the treatment of neuromuscular diseases: World Intellectual Property Organization, WO2021231615. 2021-11-18. [2]. WHO Drug Information-World Health Organization (WHO). |
Solubility Data
| Solubility (In Vitro) | DMSO : 250 mg/mL (655.69 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (5.46 mM) (saturation unknown) in 10% DMSO + 40% PEG300 +5% Tween-80 + 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.  (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.6227 mL | 13.1137 mL | 26.2274 mL | |
| 5 mM | 0.5245 mL | 2.6227 mL | 5.2455 mL | |
| 10 mM | 0.2623 mL | 1.3114 mL | 2.6227 mL |