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CAS No. : | 1167418-13-4 | MDL No. : | MFCD11054040 |
Formula : | C14H17BN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZYWICCYXTGRUNM-UHFFFAOYSA-N |
M.W : | 256.11 | Pubchem ID : | 44118298 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.43 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 76.01 |
TPSA : | 44.24 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.31 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.19 |
Log Po/w (WLOGP) : | 1.93 |
Log Po/w (MLOGP) : | 0.87 |
Log Po/w (SILICOS-IT) : | 1.8 |
Consensus Log Po/w : | 1.36 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.13 |
Solubility : | 0.189 mg/ml ; 0.00074 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.75 |
Solubility : | 0.453 mg/ml ; 0.00177 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.93 |
Solubility : | 0.003 mg/ml ; 0.0000117 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.96 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | 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 |
---|---|---|
98% | With potassium acetate In 1,4-dioxane at 23 - 90℃; | Example 60. 6-Quinoxaline boronic acid, pinacol ester (S50)To 6-bromoquinoxaline (418 mg, 2.00 mmol, 1.00 equiv) in dioxane (10 niL) at 23 0C was added PdCl2(dppf) -CH2Cl2 (163 mg, 0.200 mmol, 0.100 equiv), bis(pinacolato)diborone (610 mg, 2.40 mmol, 1.20 equiv), and KOAc (392 mg, 4.00 mmol, 2.00 equiv). After stirring for 1.5 hr at 900C, the reaction mixture was cooled to 23 0C and concentrated in vacuo. The residue was dissolved in CH2Cl2 and filtered through a plug of Celite. After the removal of CH2Cl2, the residue was purified by chromatography on silica gel eluting with hexanes/EtOAc 4:1 (v/v) to afford 500 mg of the title compound as a colorless solid (98percent yield).R/= 0.45 (hexanes/EtOAc 1:1 (v/v)). NMR Spectroscopy: 1H NMR (500 MHz, CDCl3, 23 0C, δ): 8.86-8.82 (m, 2H), 8.59 (s, IH), 8.12 (dd, /= 8.0 Hz, 2.0 Hz, IH), 8.06 (d, / = 8.0 Hz, IH), 1.37 (s, 12H). 13C NMR (125 MHz, CDCl3, 23 0C, δ): 145.53, 145.03, 144.37, 142.41, 137.31, 134.75, 131.90 (br), 128.44, 84.36, 24.86. Mass Spectrometry: HRMS-FIA (m/z): Calcd for [M + H]+, 257.14558. Found, 257.14440. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | Stage #1: With tris-(dibenzylideneacetone)dipalladium(0); XPhos In tetrahydrofuran at 20℃; for 0.0833333 h; Inert atmosphere Stage #2: at 70℃; for 5 h; Inert atmosphere |
Under a nitrogen stream, 6-chloro-quinoxaline (5.15 g, 31.3 mmol), bi spinner cholate diborane (8.74 g, 34.4 mmol),in tetrahydrofuran (200 mL), tris (dibenzylideneacetone) dipalladium (287 mg, 0. 31 mmol), 2-dicyclohexylphosphino-2 ', 4', 6'-triisopropyl-biphenyl (597 mg, 1.25 mmol) was added to 300mL3 neck flask, and stirred at room temperature for 5 minutes. The solution to the potassium acetate (9.22g, 94.9mmol) was added, and the mixture was stirred for 5 hours at 70 ° C. Then, after cooling to room temperature, water was added to the reaction mixture and extracted. The organic layer was washed with saturated brine, and dried with anhydrous magnesium sulfate. Thereafter, the organic layer was concentrated by an evaporator. The resulting organic layer was concentrated The residue was purified by silica gel column chromatography (eluent = toluene / hexane), the desired product 2- (4,4,5,5-tetramethyl-1,3,2 dioxaborolan-2-yl) quinoxaline was obtained as a brown oil (yield 6.0 g, 75percent yield, LC 98.7percent purity). Compound identification was performed by H-NMR measurement |
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