3-CETC (3-Cyano-7-ethoxycoumarin) is a novel and potent fluorescent CYP1A1 &1A2 substrate.As a fluorogenic cytochrome P-450 substrate, it can generate blue fluorescent product upon enzyme cleavage.
Physicochemical Properties
| Molecular Formula | C12H9NO3 |
| Molecular Weight | 215.2 |
| Exact Mass | 215.058 |
| CAS # | 117620-77-6 |
| PubChem CID | 164045 |
| Appearance | Light yellow to brown solid powder |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 396.8±42.0 °C at 760 mmHg |
| Melting Point | 220-221ºC |
| Flash Point | 173.6±18.1 °C |
| Vapour Pressure | 0.0±0.9 mmHg at 25°C |
| Index of Refraction | 1.588 |
| LogP | 2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Heavy Atom Count | 16 |
| Complexity | 366 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | YAFGHMIAFYQSCF-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C12H9NO3/c1-2-15-10-4-3-8-5-9(7-13)12(14)16-11(8)6-10/h3-6H,2H2,1H3 |
| Chemical Name | 3-Cyano-7-ethoxycoumarin |
| Synonyms | 3 CETC 3CETC 3-CETC |
| 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
| ADME/Pharmacokinetics |
Metabolism / Metabolites 3-cyano-7-ethoxycoumarin has known human metabolites that include 3-Cyano-7-hydroxycoumarin. |
| References | Phytomedicine. 2014 Oct 15;21(12):1645-50. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~12.5 mg/mL (~58.09 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (11.62 mM) in 10% DMSO + 40% PEG300 +5% Tween-80 + 45% 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 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.6468 mL | 23.2342 mL | 46.4684 mL | |
| 5 mM | 0.9294 mL | 4.6468 mL | 9.2937 mL | |
| 10 mM | 0.4647 mL | 2.3234 mL | 4.6468 mL |