Physicochemical Properties
| Molecular Formula | C15H17F2NO5 |
| Molecular Weight | 329.30 |
| Exact Mass | 329.107 |
| CAS # | 2251806-70-7 |
| Related CAS # | Pirepemat;1227638-29-0 |
| PubChem CID | 163408775 |
| Appearance | White to off-white solid powder |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 4 |
| Heavy Atom Count | 23 |
| Complexity | 346 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | CO[C@@]1(CCNC1)C2=C(C(=CC=C2)F)F.C(=C/C(=O)O)\C(=O)O |
| InChi Key | FHXIIHXNSWGBPV-KGLGULAYSA-N |
| InChi Code | InChI=1S/C11H13F2NO.C4H4O4/c1-15-11(5-6-14-7-11)8-3-2-4-9(12)10(8)13;5-3(6)1-2-4(7)8/h2-4,14H,5-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-;/m1./s1 |
| Chemical Name | (E)-but-2-enedioic acid;(3S)-3-(2,3-difluorophenyl)-3-methoxypyrrolidine |
| 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, avoid exposure to moisture. |
| 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
| ln Vitro | The compound with the highest in vitro affinity for targets associated to 5-HT and NA is IRL752 fumarate [2]. |
| ln Vivo | IRL752 (3.7-100 µmol/kg, subcutaneous injection) fumarate can reverse deficits caused by monoaminergic hypofunction, but it has no discernible effect on acute hyperdopaminergic or hypoglutamatergic motor responses [2]. |
| Animal Protocol |
Animal/Disease Models: normal rats [2] Doses: 3.7-100 µmol/kg Route of Administration: subcutaneous injection, 30 minutes before test Experimental Results: Caused dose-dependent and regional-selective changes in brain monoamine transport index and gene expression. |
| References |
[1]. Ipsen and IRLAB Enter Exclusive Worldwide Licensing Agreement Aimed to Improve the Lives of People Living with Parkinson's Disease. [2]. (3 S)-3-(2,3-difluorophenyl)-3-methoxypyrrolidine (IRL752) -a Novel Cortical-Preferring Catecholamine Transmission- and Cognition-Promoting Agent. J Pharmacol Exp Ther. 2020 Sep;374(3):404-419. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~303.67 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (7.59 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 (7.59 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (7.59 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 | 3.0367 mL | 15.1837 mL | 30.3674 mL | |
| 5 mM | 0.6073 mL | 3.0367 mL | 6.0735 mL | |
| 10 mM | 0.3037 mL | 1.5184 mL | 3.0367 mL |