Physicochemical Properties
| Molecular Formula | C12H11NO5 |
| Molecular Weight | 249.22 |
| Exact Mass | 249.063 |
| CAS # | 13139-17-8 |
| PubChem CID | 83172 |
| Appearance | White to off-white solid powder |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 369.0±35.0 °C at 760 mmHg |
| Melting Point | 80-82 °C(lit.) |
| Flash Point | 177.0±25.9 °C |
| Vapour Pressure | 0.0±0.8 mmHg at 25°C |
| Index of Refraction | 1.583 |
| LogP | 0.42 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 18 |
| Complexity | 332 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | O(C(=O)OC([H])([H])C1C([H])=C([H])C([H])=C([H])C=1[H])N1C(C([H])([H])C([H])([H])C1=O)=O |
| InChi Key | MJSHDCCLFGOEIK-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C12H11NO5/c14-10-6-7-11(15)13(10)18-12(16)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2 |
| Chemical Name | benzyl (2,5-dioxopyrrolidin-1-yl) carbonate |
| 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
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (401.25 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (10.03 mM) (saturation unknown) in 10% DMSO + 40% PEG300 +5% Tween-80 + 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.  (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.0125 mL | 20.0626 mL | 40.1252 mL | |
| 5 mM | 0.8025 mL | 4.0125 mL | 8.0250 mL | |
| 10 mM | 0.4013 mL | 2.0063 mL | 4.0125 mL |