Physicochemical Properties
| Molecular Formula | C23H29F3N4O6 |
| Molecular Weight | 514.49477648735 |
| Exact Mass | 514.203 |
| CAS # | 2097509-49-2 |
| PubChem CID | 132260585 |
| Appearance | Light yellow to green yellow solid powder |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 10 |
| Heavy Atom Count | 36 |
| Complexity | 722 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | FC(C(=O)O)(F)F.O=C1C2C=C(C=CC=2C(N1C1C(NC(CC1)=O)=O)=O)NCCCCCCCCN |
| InChi Key | NVUSVLWAQSTODF-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C21H28N4O4.C2HF3O2/c22-11-5-3-1-2-4-6-12-23-14-7-8-15-16(13-14)21(29)25(20(15)28)17-9-10-18(26)24-19(17)27;3-2(4,5)1(6)7/h7-8,13,17,23H,1-6,9-12,22H2,(H,24,26,27);(H,6,7) |
| Chemical Name | 5-(8-aminooctylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid |
| 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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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]. Michael Bruno Plewe, et al. Compounds and methods of treating diseases. Patent WO2022068933A1. |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (194.37 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.86 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 25.0 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: ≥ 2.5 mg/mL (4.86 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in 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 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C,1 week): Dissolve 2 g SBE-β-CD in 10 mL saline 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 | 1.9437 mL | 9.7184 mL | 19.4367 mL | |
| 5 mM | 0.3887 mL | 1.9437 mL | 3.8873 mL | |
| 10 mM | 0.1944 mL | 0.9718 mL | 1.9437 mL |