Physicochemical Properties
| Molecular Formula | C21H24O2 |
| Molecular Weight | 308.41 |
| Exact Mass | 308.178 |
| CAS # | 1568-80-5 |
| PubChem CID | 74071 |
| Appearance | White to off-white solid powder |
| Density | 1.21±0.1 g/cm3(Predicted) |
| Boiling Point | 478.5℃ at 760 mmHg |
| Melting Point | 213-214 °C |
| Flash Point | 220.4℃ |
| Vapour Pressure | 8.84E-10mmHg at 25°C |
| LogP | 4.746 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Heavy Atom Count | 23 |
| Complexity | 436 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | SICLLPHPVFCNTJ-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C21H24O2/c1-19(2)11-21(17-9-13(22)5-7-15(17)19)12-20(3,4)16-8-6-14(23)10-18(16)21/h5-10,22-23H,11-12H2,1-4H3 |
| Chemical Name | 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol |
| 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 |
| 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 | By using a gel assay, HIV-1 integrase inhibitor 8 has IC50 values of 275 µM and 200 µM for 3′-processing (TC) and strand-transfer (ST) activities in the presence of Mn2+ as the cationic cofactor, respectively. With an IC50 value of 200 µM, it inhibits the strand-transfer (ST) activity[1]. Gel electrophoresis is used to track the DNA relaxing activity of MCV topoisomerase, whilst a microtiter assay was used to track the DNA cleavage and religation activities. HIV-1 integrase inhibitor 8 has IC50 values of 500 µM and 200 µM, respectively, for inhibiting MCV topoisomerase and DNA religation. This finding shows that compound 8 is not effective against topoisomerase in any of the two assays[1]. In HeLa cells, HIV-1 integrase inhibitor 8 causes cytotoxicity and has an LD50 (dosage at which cell death reduces the signal by50%) of 20 μM[1]. |
| References |
[1]. A New Class of HIV-1 Integrase Inhibitors: The 3,3,3', 3'-tetramethyl-1,1'-spirobi(indan)-5,5',6,6'-tetrol Family.J Med Chem. |
Solubility Data
| Solubility (In Vitro) | DMSO: 125 mg/mL (405.30 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (6.74 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 20.8 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: ≥ 2.08 mg/mL (6.74 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 20.8 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: ≥ 2.08 mg/mL (6.74 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 20.8 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 | 3.2424 mL | 16.2122 mL | 32.4244 mL | |
| 5 mM | 0.6485 mL | 3.2424 mL | 6.4849 mL | |
| 10 mM | 0.3242 mL | 1.6212 mL | 3.2424 mL |