Physicochemical Properties
| Molecular Formula | C10H13N3OS |
| Molecular Weight | 223.294720411301 |
| Exact Mass | 223.077 |
| CAS # | 2929446-76-2 |
| PubChem CID | 162642082 |
| Appearance | Brown to reddish brown viscous liquid |
| LogP | 2.2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 15 |
| Complexity | 215 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | S(CC)C1=CC=C(C2C1=NON=2)N(C)C |
| InChi Key | AEMFWHVETFLRKQ-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C10H13N3OS/c1-4-15-8-6-5-7(13(2)3)9-10(8)12-14-11-9/h5-6H,4H2,1-3H3 |
| Chemical Name | 4-ethylsulfanyl-N,N-dimethyl-2,1,3-benzoxadiazol-7-amine |
| 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
| ln Vitro | In an aqueous solution with a large Stokes shift (~170 nm), EtS-DMAB can selectively detect hypochlorous acid (HOCl) over other reactive oxygen species. As it turns out, the turn-on fluorescence is caused by the thioether being oxidized to the corresponding sulfoxide[1]. |
| References |
[1]. Highly selective fluorometric probes for detection of HClO in living cells. Sensors and Actuators B: Chemical. August 2018, 266 (1): 447-454. |
Solubility Data
| Solubility (In Vitro) | DMSO: 50 mg/mL (223.92 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (11.20 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% 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 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (11.20 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 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 | 4.4785 mL | 22.3924 mL | 44.7848 mL | |
| 5 mM | 0.8957 mL | 4.4785 mL | 8.9570 mL | |
| 10 mM | 0.4478 mL | 2.2392 mL | 4.4785 mL |