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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. : | 446065-11-8 | MDL No. : | MFCD09992929 |
Formula : | C6H11BF3K | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WWDXLJUMJZXRLX-UHFFFAOYSA-N |
M.W : | 190.06 | Pubchem ID : | 23670565 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 36.86 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.51 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 4.15 |
Log Po/w (WLOGP) : | 4.43 |
Log Po/w (MLOGP) : | 2.73 |
Log Po/w (SILICOS-IT) : | 1.39 |
Consensus Log Po/w : | 2.54 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.57 |
Solubility : | 0.0515 mg/ml ; 0.000271 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.86 |
Solubility : | 0.0264 mg/ml ; 0.000139 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.18 |
Solubility : | 1.26 mg/ml ; 0.00661 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.39 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501 | UN#: | 1759 |
Hazard Statements: | H314 | Packing Group: | Ⅲ |
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 |
---|---|---|
With potassium hydrogen difluoride; In methanol; water; at 20℃; for 0.5h; | General procedure: To a solution of boronic acid or pinacol ester (40 mmol) in methanol (100 mL) was added aqueous potassium hydrogen fluoride (50 mL, 4.5 M, 225 mmol). The resulting white slurry was stirred at room temperature for 30 min, concentrated in vacuo and dissolved in hot acetone. The mixture was filtered, the filtrate was concentrated in vacuo and the residue recrystallised from a minimal amount of ether, to afford the corresponding potassium trifluoroborate salt. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With boron trifluoride diethyl etherate; copper diacetate; In diethyl ether; toluene; at 20℃; for 86h; | General procedure: To a solution of copper (II) acetate (180 mg, 1 mmol) and potassium organotrifluoroborate (1 mmol) in toluene (2 mL) was added nitrile (10 mmol). Boron trifluoride (in solution in ether, ca. 48% BF3) was then added. The reaction media was stirred 15 h at room temperature. The reaction media was poured in 10 mL of water and extracted with ethyl acetate (3×5 mL). The combined organic layers were washed with brine (10 mL) and dried over MgSO4, filtered, and concentrated under reduce pressure. The crude was purified by chromatography on silica gel. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | With silver(l) oxide; In water; toluene; at 20℃; for 0.166667h;Inert atmosphere; Sealed tube; | Dried 10mL reaction tube was added <strong>[446065-11-8]cyclohexyl trifluoroborate potassium salt</strong> (19.0mg, 0.1mmol, 1.0 eq.),Silver oxide (25.4 mg, 0.1 mmol, 1.0 eq.) And 2,2,6,6-tetramethylpiperidine oxide (15.6 mg, 0.1 mmol,1. 0eq.), Exchanging the nitrogen three times, into a reaction tube under a nitrogen flow into 1. 0mL toluene and 20. 0muL distilled water, tighten the reaction tube cover, stirring vigorously at room temperature for 10 minutes, the reaction tube wall can be Clearly see the formation of silver mirror. The reaction mixture was first filtered through celite and the metal residue was filtered off. The filter cake was washed three times with ethyl acetate. The combined filtrates were spin-dried under reduced pressure to give 23.4 mg of a colorless oily liquid in 98% yield. |
96% | With silver(l) oxide; In water; toluene; at 25℃; for 0.166667h;Schlenk technique; Inert atmosphere; | General procedure: In air, the potassium alkyltrifluoroborate (1.0 eq.), Ag2O (1.0 eq.) and TEMPO (1.0 eq.) were sequentially weighed and added to a screw-capped Schenk tube containing a magnetic stir bar. The vessel was evacuated and refilled with nitrogen for three times. Toluene (10.0 mL/mmol) and distilled water (200 muL/mmol) were added in turn under N2 atmosphere using syringes through a septum which was temporarily used to replace the screw cap. The reaction mixture was then vigorously stirred at room temperature for the indicated time. The resulting mixture was filtered through a pad of Celite, and the filter cake was washed with ethyl acetate (30 mL x 3). The combined filtrate was evaporated under vacuum to dryness and the residue was purified by column chromatography to yield the desired product. |
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