Physicochemical Properties
| Molecular Formula | C12H8CL2NNAO3 |
| Molecular Weight | 308.0926 |
| Exact Mass | 306.977 |
| CAS # | 283164-79-4 |
| PubChem CID | 23676747 |
| Appearance | Brown to black solid powder |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Heavy Atom Count | 19 |
| Complexity | 400 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | XHSOLXWCGCVQHE-UHFFFAOYSA-M |
| InChi Code | InChI=1S/C12H7Cl2NO2.Na.H2O/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7;;/h1-6,16H;;1H2/q;+1;/p-1 |
| Chemical Name | sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate;hydrate |
| 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: Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| 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
| Targets | Aminoimidazole carboxamide ribonucleotide transformylase/inosine monophosphate cyclohydrolase (ATIC)[1] |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (324.58 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (8.11 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 | 3.2458 mL | 16.2290 mL | 32.4580 mL | |
| 5 mM | 0.6492 mL | 3.2458 mL | 6.4916 mL | |
| 10 mM | 0.3246 mL | 1.6229 mL | 3.2458 mL |