Physicochemical Properties
| Molecular Formula | C13H13NO4 |
| Molecular Weight | 247.25 |
| Exact Mass | 247.084 |
| CAS # | 80883-54-1 |
| PubChem CID | 2762622 |
| Appearance | Light brown to brown solid powder |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 497.6±45.0 °C at 760 mmHg |
| Flash Point | 254.8±28.7 °C |
| Vapour Pressure | 0.0±1.3 mmHg at 25°C |
| Index of Refraction | 1.619 |
| LogP | 2.24 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 18 |
| Complexity | 389 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | HQMBLJOHUDYJLK-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C13H13NO4/c1-14(2)9-3-4-10-8(5-12(15)16)6-13(17)18-11(10)7-9/h3-4,6-7H,5H2,1-2H3,(H,15,16) |
| Chemical Name | 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid |
| 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 Note: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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]. First total synthesis of a fluorescent didemnin. Tetrahedron, 2000, 56(23): 3687-3690. |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (404.45 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (10.11 mM) in 10% DMSO + 90% (20% SBE-β-CD in 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 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.  (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.0445 mL | 20.2224 mL | 40.4449 mL | |
| 5 mM | 0.8089 mL | 4.0445 mL | 8.0890 mL | |
| 10 mM | 0.4044 mL | 2.0222 mL | 4.0445 mL |