Physicochemical Properties
| Molecular Formula | C20H26CLNO |
| Molecular Weight | 331.879544734955 |
| Exact Mass | 331.17 |
| CAS # | 242487-82-7 |
| Related CAS # | S1R agonist 1;193354-70-0 |
| PubChem CID | 117067724 |
| Appearance | White to off-white solid powder |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 23 |
| Complexity | 286 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | ZMNFHWLFDVATLX-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C20H25NO.ClH/c1-3-7-18(8-4-1)17-19-11-13-21(14-12-19)15-16-22-20-9-5-2-6-10-20;/h1-10,19H,11-17H2;1H |
| Chemical Name | 4-benzyl-1-(2-phenoxyethyl)piperidine;hydrochloride |
| 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
| Targets | Ki: 0.93 nM and 72 nM for S1R and S2R[1] |
| ln Vitro | In a dose-dependent manner, nerve growth factor (NGF)-induced neurite development in PC12 cells can be markedly enhanced by S1R agonist 1 (Compound 6b; 0.1-5 μM) hydrochloride [1]. At a dosage of 1 μM, S1R agonist 1 (24 h) hydrochloride significantly inhibits Rotenone-induced cell damage in SHSY5Y cells [1]. Neuroprotective effects of S1R agonist 1 (0.1-5 μM; 24 h) hydrochloride on NMDA activation in SHSY5Y cells [1]. For A549, LoVo, and Panc-1 cells, S1R agonist 1 (0-10 μM; 24-72 h) hydrochloride exhibits no cytotoxicity [1]. |
| ln Vivo | At a concentration of 10 μM, S1R agonist 1 (Compound 6b; 0.1-50 μM; 120 h) hydrochloride killed 4 of the 8 zebrafish embryos [1]. |
| References |
[1]. Novel S1R agonists counteracting NMDA excitotoxicity and oxidative stress: A step forward in the discovery of neuroprotective agents. Eur J Med Chem. 2023 Mar 5;249:115163. |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (301.31 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (7.53 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 (7.53 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 (7.53 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 | 3.0131 mL | 15.0657 mL | 30.1314 mL | |
| 5 mM | 0.6026 mL | 3.0131 mL | 6.0263 mL | |
| 10 mM | 0.3013 mL | 1.5066 mL | 3.0131 mL |