Physicochemical Properties
| Molecular Formula | C63H61BRCL2N3O7P |
| Molecular Weight | 1153.95811533928 |
| Exact Mass | 1151.28 |
| CAS # | 2031170-88-2 |
| PubChem CID | 162642068 |
| Appearance | Pink to red solid powder |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 14 |
| Heavy Atom Count | 77 |
| Complexity | 1920 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | O=C1C2=CC=CC=C2C2(C3=CC=C(OC4C=C(Cl)C(O)=C(Cl)C=4)C=C3OC3=CC4N(C(C)(C)CC(C)C=4C=C23)CCCC(N2CCN(C(=O)CCCC[P+](C3C=CC=CC=3)(C3C=CC=CC=3)C3C=CC=CC=3)CC2)=O)O1.[Br-] |
| InChi Key | ZLHCHNQSAGGVMV-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C63H60Cl2N3O7P.BrH/c1-42-41-62(2,3)68(30-17-27-59(70)67-33-31-66(32-34-67)58(69)26-15-16-35-76(45-18-7-4-8-19-45,46-20-9-5-10-21-46)47-22-11-6-12-23-47)55-40-57-52(39-49(42)55)63(50-25-14-13-24-48(50)61(72)75-63)51-29-28-43(38-56(51)74-57)73-44-36-53(64)60(71)54(65)37-44;/h4-14,18-25,28-29,36-40,42H,15-17,26-27,30-35,41H2,1-3H3;1H |
| Chemical Name | [5-[4-[4-[9'-(3,5-dichloro-4-hydroxyphenoxy)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl]butanoyl]piperazin-1-yl]-5-oxopentyl]-triphenylphosphanium;bromide |
| 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 (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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
| ln Vitro | HKOCl-4m (5 μM; 30 min): When HOCl was added, the fluorescence intensity dramatically increased. It has been effectively possible to identify endogenous HOCl in RAW264.7 murine macrophages by using HKOCl-4m. In live cells, the production of mitochondrial HOCl can be seen using HKOCl-4m [1]. |
| References |
[1]. HKOCl-4: a rhodol-based yellow fluorescent probe for the detection of hypochlorous acid in living cells and tissues. Org. Chem. Front, 2020. |
Solubility Data
| Solubility (In Vitro) | DMSO: 52.5 mg/mL (45.50 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.63 mg/mL (2.28 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 26.3 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 | 0.8666 mL | 4.3329 mL | 8.6658 mL | |
| 5 mM | 0.1733 mL | 0.8666 mL | 1.7332 mL | |
| 10 mM | 0.0867 mL | 0.4333 mL | 0.8666 mL |