Physicochemical Properties
| Molecular Formula | C14H22N2O3 |
| Molecular Weight | 266.336083889008 |
| Exact Mass | 266.163 |
| CAS # | 654059-21-9 |
| PubChem CID | 10038557 |
| Appearance | White to off-white solid powder |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 345.8±25.0 °C at 760 mmHg |
| Flash Point | 162.9±23.2 °C |
| Vapour Pressure | 0.0±0.8 mmHg at 25°C |
| Index of Refraction | 1.522 |
| LogP | 2.42 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Heavy Atom Count | 19 |
| Complexity | 428 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | O=C1C(C(C)C)=C(C)N(C(N2C[C@@H](C)CCC2)=O)O1 |
| InChi Key | XWESKOHENXWEAX-JTQLQIEISA-N |
| InChi Code | InChI=1S/C14H22N2O3/c1-9(2)12-11(4)16(19-13(12)17)14(18)15-7-5-6-10(3)8-15/h9-10H,5-8H2,1-4H3/t10-/m0/s1 |
| Chemical Name | 3-methyl-2-[(3S)-3-methylpiperidine-1-carbonyl]-4-propan-2-yl-1,2-oxazol-5-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 |
| 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 | BAY 59-9435 greatly lowers the culture medium's elevated IL-6 induced by isoproterenol. BAY 59-9435 inhibits the expression of SphK1 produced by isoproterenol [3]. |
| Cell Assay |
Western Blot analysis[3] Cell Types: 3T3-L1 cells. Tested Concentrations: 10μM. Incubation Duration: 1 hour. Experimental Results: BAY pretreatment completely abolished the induction of SphK1 expression by CL. |
| References |
[1]. Ebdrup S, et al. Synthesis and structure-activity relationship for a novel class of potent and selective carbamoyl-triazole based inhibitors of hormone sensitive lipase. J Med Chem. 2004 Jan 15;47(2):400-10. [2]. Elizabeth A Rondini, et al. Novel Pharmacological Probes Reveal ABHD5 as a Locus of Lipolysis Control in White and Brown AdipocytesJ Pharmacol Exp Ther. 2017 Dec;363(3):367-376. [3]. Wenliang Zhang, et al. Adipocyte lipolysis-stimulated interleukin-6 production requires sphingosine kinase 1 activity. J Biol Chem. 2014 Nov 14;289(46):32178-85. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~250 mg/mL (~938.65 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (7.81 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 20.8 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: ≥ 2.08 mg/mL (7.81 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 20.8 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: ≥ 2.08 mg/mL (7.81 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 20.8 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 | 3.7546 mL | 18.7730 mL | 37.5460 mL | |
| 5 mM | 0.7509 mL | 3.7546 mL | 7.5092 mL | |
| 10 mM | 0.3755 mL | 1.8773 mL | 3.7546 mL |