Physicochemical Properties
| Molecular Formula | C12H13CLO3 |
| Molecular Weight | 240.68 |
| Exact Mass | 240.055 |
| Elemental Analysis | C, 59.88; H, 5.44; Cl, 14.73; O, 19.94 |
| CAS # | 88039-46-7 |
| Related CAS # | 88039-46-7; |
| PubChem CID | 11402215 |
| Appearance | Colorless to light yellow liquid |
| LogP | 2.492 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 16 |
| Complexity | 265 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | O=C(C(C(C1C(Cl)=CC=CC=1)O)=C)OCC |
| InChi Key | BSRPDXCMAOIUOO-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C12H13ClO3/c1-3-16-12(15)8(2)11(14)9-6-4-5-7-10(9)13/h4-7,11,14H,2-3H2,1H3 |
| Chemical Name | ethyl 2-[(2-chlorophenyl)-hydroxymethyl]prop-2-enoate |
| Synonyms | NLRP3IN9 NLRP3 IN 9 NLRP3-IN-9 |
| 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 | In human THP-1 cells, INF4E (compound 9) inhibits ATP- and nigericin-triggered pyroptosis in a concentration- and time-dependent manner [3]. |
| ln Vivo | INF4E improves post-ischemic left ventricular pressure and dramatically lowers lactate dehydrogenase release and infarct size [1]. In a time-dependent way, INF4E reduces the production of the NLRP3 inflammasome complex that is triggered by cardiac IR (ischemia/reperfusion) [1]. |
| References |
[1]. NLRP3 inflammasome inhibitor INF39 attenuated NLRP3 assembly in macrophages. Int Immunopharmacol. 2021 Mar;92:107358. [2]. NLRP3 Inflammasome Inhibitors in Cardiovascular Diseases. Molecules. 2021 Feb 12;26(4):976. [3]. Electrophilic warhead-based design of compounds preventing NLRP3 inflammasome-dependent pyroptosis. J Med Chem. 2014 Dec 26;57(24):10366-82. |
Solubility Data
| Solubility (In Vitro) | DMSO : ≥ 100 mg/mL (~415.49 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (10.39 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 (10.39 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 (10.39 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 | 4.1549 mL | 20.7745 mL | 41.5489 mL | |
| 5 mM | 0.8310 mL | 4.1549 mL | 8.3098 mL | |
| 10 mM | 0.4155 mL | 2.0774 mL | 4.1549 mL |