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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 946525-43-5 | MDL No. : | MFCD09056705 |
Formula : | C7H7BF2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BKHBDGFRIWAUKK-UHFFFAOYSA-N |
M.W : | 171.94 | Pubchem ID : | 20777176 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 41.34 |
TPSA : | 40.46 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.32 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.45 |
Log Po/w (WLOGP) : | 0.82 |
Log Po/w (MLOGP) : | 1.21 |
Log Po/w (SILICOS-IT) : | 0.13 |
Consensus Log Po/w : | 0.72 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.06 |
Solubility : | 1.51 mg/ml ; 0.00876 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.91 |
Solubility : | 2.14 mg/ml ; 0.0124 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.89 |
Solubility : | 2.21 mg/ml ; 0.0129 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.57 |
Signal Word: | Danger | Class: | 8,4.1 |
Precautionary Statements: | P210-P240-P241-P260-P264-P270-P273-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P370+P378-P405-P501 | UN#: | 2921 |
Hazard Statements: | H228-H302-H314-H412 | Packing Group: | Ⅱ |
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 |
---|---|---|
51 mg | With tetrakis(triphenylphosphine) palladium(0); sodium hydrogencarbonate; In ethanol; water; toluene; at 85.0℃; for 4.0h;Inert atmosphere; | Example 177 Preparation of (S)-(1-(3-(4-(difluoromethyl)phenyl)-7-(3,5-difluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl)methanol (Chemical Formula 75) (S)-(1-(7-(3,5-Difluorophenyl)-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl)methanol (55 mg), <strong>[946525-43-5]4-(difluoromethyl)phenylboronic acid</strong> (34 mg) and tetrakis(triphenylphosphine)palladium (10 mg) are added to toluene (8 mL), ethanol (3 mL) and 1 N NaHCO3 aqueous solution (1.5 mL) and stirred at 85 C. for 4 hours under argon atmosphere. After cooling to room temperature, the reaction solvent is removed by distillation under reduced pressure. The remainder is extracted with ethyl acetate and water. The organic layer is washed with brine and dehydrated with anhydrous MgSO4. The dehydrated organic layer is concentrated by distillation under reduced pressure and purified by column chromatography to yield the target compound (51 mg). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate; at 110.0℃; for 0.5h;Inert atmosphere; | A reaction vessel was sealed with potassium carbonate (83 mg, 0.597 mmol), PdC (dppf) (21 .85 mg, 0.030 mmol), (2R)-4-(7-bromo-4-oxoquinazolin-3(4H)-yl)-2-methyl-2- (methylsulfonyl)-N-((tetrahydro-2H-pyran-2-yl)oxy)butanamide (Intermediate 3) (150 mg, 0.299 mmol) and <strong>[946525-43-5](4-(difluoromethyl)phenyl)boronic acid</strong> (66.7 mg, 0.388 mmol) and heated in Emrys Optimiser to 1 10 C for 30 min. The organic phase was diluted with DCM (20 ml_) and washed with water 20 ml_, saturated brine 30 ml_, dried over sodium sulphate and evaporated in vacuo. The residue was purified with combiflash silical chromatography (elueted with DCM/EtOAc from 0-80% over 25 min) affording (2R)-4-(7- (4-(difluoromethyl)phenyl)-4-oxoquinazolin-3(4H)-yl)-2-methyl-2-(methylsulfonyl)-N- ((tetrahydro-2H-pyran-2-yl)oxy)butanamide (140 mg, 0.252 mmol, 84 % yield) as a colorless oil. LCMS: (M+1) 550.1 at 1 .05 min. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium carbonate; In 1,2-dimethoxyethane; at 120.0℃; for 0.25h; | General procedure: To 6 (150 mg, 0.65 mmol) was added crude solution of 126 (166 mg, 0.648 mmol) in DME (3 mL) followed by the addition of 2M sodiumcarbonate (0.75 mL, 1.5 mmol) and [1,1?-bis(diphenylphosphino) ferrocene]dichloropalladium(II)·DCM (52.9 mg, 0.065 mmol). The reactionmixture was heated in microwave at 120 C for 15 min. The crudereaction mixture was partitioned between ethyl acetate and water. Theorganic layer was separated, dried over sodium sulfate, filtered andconcentrated. The crude was tried to dissolved in CH2Cl2. The solidobserved was filtered and dried to give 13 (100 mg; 55% yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1.3 g | With bis(di-tert-butyl(4-dimethylaminophenyl)phosphine)dichloropalladium(II); potassium carbonate; In 1,4-dioxane; water; at 80.0℃; for 2.0h; | methyl 2,6-dichloropyrimidine-4-carboxylate (1.00 g, 4.83 mmol), [4- (difluoromethyl)phenyl]boronic acid (748 mg, 4.35 mmol) and Bis(di-tert-butyl(4- dimethylaminophenyl)phosphine)dichloropalladium(ll) (341 mg, 483 pmol) were dissolved in 1 ,4-dioxane (20 ml) / water (4.0 ml) and K2C03 (7.2 ml, 2.0 M, 14 mmol) was added. The mixture was stirred for 2h at 80C. The reaction was cooled to rt, diluted with water and acidified to pH 3 using 3N HCI. The aqueous phase was extracted with EtOAc and the organic layer was dried over a silicone filter and concentrated under reduced pressure to give 1.3 g of the title compound that was used without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
16% | With methanesulfonato(2-dicyclohexylphosphino-2?,6?-di-i-propoxy-1,1?-biphenyl)(2?-methylamino-1,1?-biphenyl-2-yl)palladium(II); caesium carbonate; In 1,4-dioxane; at 100.0℃; for 16.0h;Inert atmosphere; | Example 13 N-[1-[2-[4-(Difluoromethyl)phenyl]-4-pyridyl]-4-piperidyl]acetamide A solution of N-(1-(2-chloropyridin-4-yl)piperidin-4-yl)acetamide (Example 12, product from Step A, 35 mg, 0.14 mmol), <strong>[946525-43-5](4-(difluoromethyl)phenyl)boronic acid</strong> (28 mg, 0.17 mmol), cesium carbonate (135 mg, 0.41 mmol), and RuPhos Pd G3 (6 mg, 0.0069 mmol) in dioxane, was degassed with nitrogen and heated to 100 C. for 16 hours. EtOAc and water were added and the aqueous layer was extracted twice with EtOAc. The combined organic layers were dried over MgSO4, filtered and evaporated. Purification by basic prep HPLC (Agilent, Waters XBridge C18 5 um 50*100 mm column, 5-90% MeCN/20 mM NH4OH over 15 min, 80 mL/min) gave the title compound (7 mg, 16%). MS (ESI): mass calcd. for C19H21F2N3O, 345.2; m/z found, 346.2 [M+H]+. 1H NMR (400 MHz, DMSO-d6) delta ppm 8.26 (d, J=5.9 Hz, 1H), 8.21 (dt, J=8.5, 1.0 Hz, 2H), 7.82 (d, J=7.7 Hz, 1H), 7.67-7.62 (m, 2H), 7.39 (d, J=2.5 Hz, 1H), 7.09 (t, J=55.9 Hz, 1H), 6.85 (dd, J=6.0, 2.5 Hz, 1H), 4.01 (dt, J=13.5, 3.9 Hz, 2H), 3.90-3.77 (m, 1H), 3.04 (ddd, J=13.3, 11.5, 2.7 Hz, 2H), 1.85-1.76 (m, 5H), 1.39 (qd, J=11.5, 3.9 Hz, 2H). |
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