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CAS No. : | 493-09-4 | MDL No. : | MFCD00006821 |
Formula : | C8H8O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BNBQRQQYDMDJAH-UHFFFAOYSA-N |
M.W : | 136.15 | Pubchem ID : | 10301 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 37.31 |
TPSA : | 18.46 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.7 cm/s |
Log Po/w (iLOGP) : | 2.0 |
Log Po/w (XLOGP3) : | 2.01 |
Log Po/w (WLOGP) : | 1.46 |
Log Po/w (MLOGP) : | 1.09 |
Log Po/w (SILICOS-IT) : | 2.25 |
Consensus Log Po/w : | 1.76 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.39 |
Solubility : | 0.549 mg/ml ; 0.00403 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.02 |
Solubility : | 1.29 mg/ml ; 0.00945 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.4 |
Solubility : | 0.545 mg/ml ; 0.004 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.08 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P501-P273-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235 | UN#: | N/A |
Hazard Statements: | H315-H319-H412-H227 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With N-Bromosuccinimide In DMF (N,N-dimethyl-formamide) at 0 - 20℃; for 24 h; | 35 g of 1,4-benzodioxane and 200 ml of anhydrous dimethylformamide are placed under argon at 0° C. 54.9 g of N-bromosuccinimide are then added in portions. After it has returned gradually to room temperature, the reaction mixture is stirred for 24 hours. The solvents are evaporated off under reduced pressure and the white solid obtained is washed with dichloromethane. The filtrate is treated with 50 ml of saturated aqueous sodium sulfate solution, washed with 50 ml of saturated aqueous sodium chloride solution and dried over magnesium sulfate. After evaporation of the solvents under reduced pressure, a yellow oil is obtained (quantitative yield). [0098] EI mass spectrum: M+=214 [0099] 1H NMR (200 MHz) CDCl3: 4.25 (4H, s); 6.74 (1H, d); 6.93 (1H, dd); 7.02 (1H, d) |
90% | With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione In tetrahydrofuran at 20℃; for 18 h; | Compound V can also be prepared by the following procedure: [0103] 5 g of 1,4-benzodioxane and 100 ml of anhydrous tetrahydrofuran are placed under argon in the dark. 5.12 g of 1,3-dibromo-5,5-dimethylhydantoin are then added. The reaction mixture is stirred at room temperature in the dark for 18 hours. After half of the tetrahydrofuran has been evaporated off, 50 ml of pentane are added. After filtration, the operation is repeated three times and the solvents are then evaporated off under reduced pressure. The oily residue obtained is purified by chromatography on a silica gel column using a cyclohexane/ethyl acetate mixture (8/2, v/v) as the eluent (yield=90percent). |
85.5% | With N-Bromosuccinimide In N,N-dimethyl-formamide at 20℃; for 2.5 h; | (1) in 1L three flask 60.0g (0.44mol) benzo-dioxane, 40.0gDMF, the 78.5g (0.44mol) NBS was dissolved in 200.0g of DMF formulated as a light yellow solution at room temperature 20 , mechanical stirring the solution was slowly added dropwise three bottles, 30min addition was completed, the addition was completed at room temperature for 2h, the reaction was completed, the reaction solution was added 250g of toluene and 250g water, and extracted liquid separation operation, and the organic phase was washed with water, no over anhydrous sodium sulfate, and columned on silica gel, toluene off under reduced pressure to give 80.5g red-brown oil, that is an intermediate in a yield of 85.5percent, determined by gas mass spectrometry confirmed the molecular ion peak detected as a target. |
36.9% | With N-Bromosuccinimide In N,N-dimethyl-formamide at 0 - 20℃; for 1.5 h; | The reaction route is as follows:1L three-necked flask was added 54.5g (0.4mol)1,4-benzodioxane,272.5 g DMF.71.2 g (0.4 mol) of NBS was dissolved in 142.4 g of DMF to form a pale yellow solution.Control the internal temperature 0 ~ 20 ,The above solution was slowly added dropwise into a three-necked flask under mechanical stirring,30 minutes plus finishedAnd at 0 to 20 ° C,Stir for 1 hour.Completed the reaction,To the reaction mixture was added 300 g of toluene and 500 g of water to extract the liquid fraction.The organic phase is washed with water,Dried over anhydrous sodium sulfate,Silica gel column,Decompression solvent was light yellow liquid,The above crude product from toluene,Ethanol (mass ratio of 0.2: 2) recrystallization,31.7 g of colorless liquid was obtained,Yield 36.9percent. |
83 %Chromat. | With carbon dioxide; oxygen; lithium bromide; copper(ll) bromide In water at 100℃; for 15 h; Autoclave; Green chemistry | General procedure: A mixture of substrate (1 mmol), CuBr2 (22.4 mg, 10 molpercent), LiBr (130.3 mg, 1.5 equiv.), and 0.05 mL of water was placed in a 50 mL stainless steel autoclave equipped with an inner glass tube in room temperature. CO2 (4 MPa) and O2 (1 MPa) were subsequently introduced into the autoclave and the system was heated under the predetermined reaction temperature for 15 min to reach the equilibration. Then the final pressure was adjusted to the desired pressure by introducing the appropriate amount of CO2. The mixture was stirred continuously for the desired reaction time. After cooling, products were diluted with acetone and analyzed by gas chromatograph (Shimadzu GC-2014) equipped with a capillary column (RTX-17 30 m × 25 μm and RTX-wax 30 m × 25 μm) using a flame ionization detector by comparing the retention times of authentic samples. The residue was purified by column chromatography on silica gel (200–300 mesh, eluting with petroleum ether/ethyl acetate from petroleum ether to 50:1) to afford the desired product. The isolated products were further identified with NMR spectra (Bruker 400 MHz) and GC–MS or GCD, which are consistent with those reported in the literature. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With iodine pentoxide; potassium bromide In water at 20℃; for 23 h; | General procedure: A mixture of arene (0.5 mmol), I2O5 (334 mg, 1.0 mmol), and KBr (148 mg, 1.25 mmol) was dissolved in 2mL of H2O. The reaction was complete after stirring for the indicated time at room temperature. The mixture was extracted by ethyl acetate and concentrated under reduced pressure, and the mixture was purified by flash column chromatography (silica gel) to afford the desired product. |
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