Physicochemical Properties
| Molecular Formula | C17H15NO4 |
| Molecular Weight | 297.31 |
| Exact Mass | 297.1 |
| CAS # | 1360540-82-4 |
| PubChem CID | 56833973 |
| Appearance | Light yellow to yellow solid powder |
| LogP | 1.8 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 22 |
| Complexity | 412 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | C(C1=CC=C2OCCOC2=C1)(=O)CCC(C1=NC=CC=C1)=O |
| InChi Key | DMBCGEJVWBLNDP-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C17H15NO4/c19-14(5-6-15(20)13-3-1-2-8-18-13)12-4-7-16-17(11-12)22-10-9-21-16/h1-4,7-8,11H,5-6,9-10H2 |
| Chemical Name | 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione |
| 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]. Diketones and hydroxyketones as catenin signaling pathway activators. WO2012024404A1. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~336.35 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 5 mg/mL (16.82 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 50.0 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 | 3.3635 mL | 16.8175 mL | 33.6349 mL | |
| 5 mM | 0.6727 mL | 3.3635 mL | 6.7270 mL | |
| 10 mM | 0.3363 mL | 1.6817 mL | 3.3635 mL |