Physicochemical Properties
| Molecular Formula | C12H18O4S2 |
| Molecular Weight | 290.40 |
| Exact Mass | 290.065 |
| CAS # | 50512-35-1 |
| Related CAS # | Isoprothiolane-d4;1715020-82-8 |
| PubChem CID | 39681 |
| Appearance | Light yellow to yellow solid powder |
| Density | 1.228 g/cm3 |
| Boiling Point | 353ºC at 760 mmHg |
| Melting Point | 50 - 54.5 °C |
| Flash Point | 159ºC |
| Index of Refraction | 1.546 |
| LogP | 2.581 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 18 |
| Complexity | 329 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C |
| InChi Key | UFHLMYOGRXOCSL-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3 |
| Chemical Name | dipropan-2-yl 2-(1,3-dithiolan-2-ylidene)propanedioate |
| 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
| References | [1]. Matazaemon Uchida, et al. Effect of a Rice Blast Controlling Agent, Isoprothiolane, on Nilaparvata Lugens Stal with Different Levels of Susceptibility to Diazinon. Pest Resistance to Pesticides pp 421-428 |
| Additional Infomation | Isoprothiolane is a malonate ester that is diisopropyl malonate in which the two methylene hydrogens at position 2 are replaced by a 1,3-dithiolan-2-ylidene group. An insecticide and fungicide used to control a range of diseases including Pyricularia oryzae, Helminthosporium sigmoideum and Fusarium nivale. It has a role as an insecticide, an environmental contaminant, a phospholipid biosynthesis inhibitor and an antifungal agrochemical. It is a malonate ester, a member of dithiolanes and an isopropyl ester. It is functionally related to a malonic acid. It derives from a hydride of a 1,3-dithiolane. |
Solubility Data
| Solubility (In Vitro) | DMSO : 100 mg/mL (344.35 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (8.61 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 (8.61 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 (8.61 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 | 3.4435 mL | 17.2176 mL | 34.4353 mL | |
| 5 mM | 0.6887 mL | 3.4435 mL | 6.8871 mL | |
| 10 mM | 0.3444 mL | 1.7218 mL | 3.4435 mL |