Physicochemical Properties
| Molecular Formula | C15H29NO2S |
| Molecular Weight | 287.46 |
| Exact Mass | 287.191 |
| Elemental Analysis | C, 62.67; H, 10.17; N, 4.87; O, 11.13; S, 11.15 |
| CAS # | 298186-80-8 |
| PubChem CID | 2727678 |
| Appearance | White to off-white solid powder |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 439.2±40.0 °C at 760 mmHg |
| Flash Point | 219.4±27.3 °C |
| Vapour Pressure | 0.0±2.3 mmHg at 25°C |
| Index of Refraction | 1.495 |
| LogP | 5.42 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 11 |
| Heavy Atom Count | 19 |
| Complexity | 248 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | CCCCCCCCCCCC1N[C@@H](CS1)C(=O)O |
| InChi Key | FNBSOIBCKUUVJJ-LSLKUGRBSA-N |
| InChi Code | InChI=1S/C15H29NO2S/c1-2-3-4-5-6-7-8-9-10-11-14-16-13(12-19-14)15(17)18/h13-14,16H,2-12H2,1H3,(H,17,18)/t13-,14?/m0/s1 |
| Chemical Name | (4R)-2-undecyl-1,3-thiazolidine-4-carboxylic acid |
| Synonyms | CAY-10444; BML-241; CAY10444; BML241; CAY 10444; BML 241 |
| 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
| Targets | S1P3 ( IC50 = 4.6 μM ) |
| ln Vitro | BML-241 blocks P2 receptor or α1A-adrenoceptor stimulation-induced increases in intracellular Ca2+ concentration as well as α1A-adrenoceptor-mediated contraction of the rat mesenteric artery. However, it has no effect on S1P3-mediated reduction of Forskolin-induced cyclic AMP accumulation[1]. |
| References |
[1]. Selectivity and specificity of sphingosine-1-phosphate receptor ligands: caveats and critical thinking in characterizing receptor-mediated effects. Front Pharmacol. 2011 Feb 22;2:9. |
| Additional Infomation | 4-thiazolidinecarboxylic acid, 2-undecyl-, (4r)- is a L-alpha-amino acid. |
Solubility Data
| Solubility (In Vitro) | DMSO: 14~41.7 mg/mL (48.7~145 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (8.70 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. 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 (8.70 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 (8.70 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 | 3.4787 mL | 17.3937 mL | 34.7874 mL | |
| 5 mM | 0.6957 mL | 3.4787 mL | 6.9575 mL | |
| 10 mM | 0.3479 mL | 1.7394 mL | 3.4787 mL |