Physicochemical Properties
| Molecular Formula | C26H14CL2O6 |
| Molecular Weight | 493.29176568985 |
| Exact Mass | 492.016 |
| CAS # | 2031170-80-4 |
| PubChem CID | 122646982 |
| Appearance | Yellow to orange solid powder |
| LogP | 6.2 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Heavy Atom Count | 34 |
| Complexity | 770 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | C12(C3=C(C=C(O)C=C3)OC3=C1C=CC(OC1=CC(Cl)=C(O)C(Cl)=C1)=C3)C1=C(C=CC=C1)C(=O)O2 |
| InChi Key | OWWYBZBGVRLHND-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C26H14Cl2O6/c27-20-10-15(11-21(28)24(20)30)32-14-6-8-19-23(12-14)33-22-9-13(29)5-7-18(22)26(19)17-4-2-1-3-16(17)25(31)34-26/h1-12,29-30H |
| Chemical Name | 3'-(3,5-dichloro-4-hydroxyphenoxy)-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one |
| 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
| Targets | Ex: 490 nm; Em 527 nm |
| ln Vitro | HKOCl-3 (10 μM) exhibits a greater degree of florescence with an increase in hypochlorous acid concentration[1]. When HKOCl-3 (10 μM) is treated, the compound's fluorescence intensity increases significantly more than when other ROS (10 μM) and RNS (100 μM) are treated [1]. |
| References |
[1]. Diarylether-based fluorogenic probes for detection of hypochlorous acid or hydroxyl radical. Patent US20160312033. |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (202.72 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 5 mg/mL (10.14 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 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 | 2.0272 mL | 10.1360 mL | 20.2721 mL | |
| 5 mM | 0.4054 mL | 2.0272 mL | 4.0544 mL | |
| 10 mM | 0.2027 mL | 1.0136 mL | 2.0272 mL |