Physicochemical Properties
| Molecular Formula | C17H15F3N2O |
| Molecular Weight | 320.31 |
| Exact Mass | 320.113 |
| CAS # | 2242957-52-2 |
| PubChem CID | 139953895 |
| Appearance | White to off-white solid powder |
| Density | 1.329±0.06 g/cm3(Predicted) |
| Boiling Point | 474.1±45.0 °C(Predicted) |
| LogP | 2.3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 23 |
| Complexity | 424 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | CC1=C(C=CN=C1)CN2C[C@H](CC2=O)C3=CC(=C(C(=C3)F)F)F |
| InChi Key | RFSDYRVOGWHOFT-ZDUSSCGKSA-N |
| InChi Code | InChI=1S/C17H15F3N2O/c1-10-7-21-3-2-11(10)8-22-9-13(6-16(22)23)12-4-14(18)17(20)15(19)5-12/h2-5,7,13H,6,8-9H2,1H3/t13-/m0/s1 |
| Chemical Name | (4R)-1-[(3-methylpyridin-4-yl)methyl]-4-(3,4,5-trifluorophenyl)pyrrolidin-2-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 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
| ln Vivo | In plasma, UCB-J shows a moderate rate of metabolism (39% ± 5% and 24% ± 3% parent remaining at 30 and 90 minutes) and a high free fraction (0.46 ± 0.02)[3]. In the monkey brain, UCB-J exhibits rapid kinetics and high uptake[3]. The entire brain SUV drops to the same amount as centrum semiovale when the animal is pretreated with UCB-J (150 μg/kg, iv), demonstrating the in vivo binding selectivity of [ 18F]7 to SV2A[4]. |
| References |
[1]. Discovery of heterocyclic nonacetamide synaptic vesicle protein 2A (SV2A) ligands with single-digit nanomolar potency: opening avenues towards the first SV2A positron emission tomography (PET) ligands. ChemMedChem. 2014 Apr;9(4):693-8. [2]. Loss of Presynaptic Terminal Integrity in the Substantia Nigra in Early Parkinson's Disease. Mov Disord. 2020 Aug 7. [3]. Synthesis and Preclinical Evaluation of 11C-UCB-J as a PET Tracer for Imaging the Synaptic Vesicle Glycoprotein 2A in the Brain. J Nucl Med. 2016 May;57(5):777-84. [4]. Synthesis and Preclinical Evaluation of an 18 F-Labeled Synaptic Vesicle Glycoprotein 2A PET Imaging Probe: [ 18 F]SynVesT-2. ACS Chem Neurosci. 2020 Feb 19;11(4):592-603. |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (312.20 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (7.80 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 (7.80 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 (7.80 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 | 3.1220 mL | 15.6099 mL | 31.2198 mL | |
| 5 mM | 0.6244 mL | 3.1220 mL | 6.2440 mL | |
| 10 mM | 0.3122 mL | 1.5610 mL | 3.1220 mL |