Physicochemical Properties
| Molecular Formula | C17H21F3O3 |
| Molecular Weight | 330.34 |
| Exact Mass | 330.144 |
| CAS # | 123557-91-5 |
| PubChem CID | 4332683 |
| Appearance | White to off-white solid powder |
| LogP | 3.95 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Heavy Atom Count | 23 |
| Complexity | 487 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | RVNOANDLZIIFHB-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C17H21F3O3/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(22,13(21)23-12)17(18,19)20/h7-8,22H,1-6H3 |
| Chemical Name | 5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one |
| Synonyms | racBHFF rac BHFF rac-BHFF |
| 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 Vivo | In mice suffering from stress-induced hyperthermia (SIH), rac-BHFF exhibits anxiolytic-like characteristics [1]. SIH was reversed by rac-BHFF (3, 10, 30, and 100 mg/kg, orally), with a significant effect at 100 mg kg−1 (P<0.001) [1]. |
| Animal Protocol |
Animal/Disease Models: Male NMRI mouse (20-25 g) [1]. Doses: 3, 10, 30 or 100 mg/kg. Management: PO. Experimental Results: The LRR effect was Dramatically increased at subthreshold doses of baclofen of 3 mg/kg and above. |
| References |
[1]. Characterization of (R,S)-5,7-di-tert-butyl-3-hydroxy-3-trifluoromethyl-3H-benzofuran-2-one as a positive allosteric modulator of GABAB receptors. Br J Pharmacol. 2008 Jun;154(4):797-811. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~302.72 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (7.57 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 (7.57 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (7.57 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.0272 mL | 15.1359 mL | 30.2718 mL | |
| 5 mM | 0.6054 mL | 3.0272 mL | 6.0544 mL | |
| 10 mM | 0.3027 mL | 1.5136 mL | 3.0272 mL |