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Chemistry
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Organoboron
3,5-Dimethylisoxazole-4-boronic acid pinacol ester
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[ CAS No. 832114-00-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 832114-00-8
Chemical Structure| 832114-00-8
Structure of 832114-00-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 832114-00-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
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Product Citations

Product Details of [ 832114-00-8 ]

CAS No. :832114-00-8 MDL No. :MFCD05863910
Formula : C11H18BNO3 Boiling Point : -
Linear Structure Formula :C3NO(CH3)2B(O2C2(CH3)4) InChI Key :CVLHETBAROWASE-UHFFFAOYSA-N
M.W : 223.08 Pubchem ID :2758656
Synonyms :
Chemical Name :3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoxazole

Calculated chemistry of [ 832114-00-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.73
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.91
TPSA : 44.49 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.16
Log Po/w (WLOGP) : 1.59
Log Po/w (MLOGP) : 0.59
Log Po/w (SILICOS-IT) : 1.68
Consensus Log Po/w : 1.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.397 mg/ml ; 0.00178 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.418 mg/ml ; 0.00188 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.62
Solubility : 0.0535 mg/ml ; 0.00024 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.43

Safety of [ 832114-00-8 ]

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:

Application In Synthesis of [ 832114-00-8 ]

* 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.

  • Downstream synthetic route of [ 832114-00-8 ]

[ 832114-00-8 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 832114-00-8 ]
  • [ 1613695-14-9 ]
Reference： [1]Journal of the American Chemical Society,2014,vol. 136,p. 9308 - 9319
  • 2
  • [ 832114-00-8 ]
  • [ 6127-19-1 ]
  • [ 1613695-40-1 ]
Reference： [1]Journal of the American Chemical Society,2014,vol. 136,p. 9308 - 9319
  • 3
  • [ 832114-00-8 ]
  • [ 540516-28-7 ]
  • [ 1613695-43-4 ]
Reference： [1]Journal of the American Chemical Society,2014,vol. 136,p. 9308 - 9319
  • 4
  • [ 832114-00-8 ]
  • [ 214915-72-7 ]
  • [ 1613695-49-0 ]
Reference： [1]Journal of the American Chemical Society,2014,vol. 136,p. 9308 - 9319
  • 5
  • [ 1741-50-0 ]
  • [ 832114-00-8 ]
  • [ 1613695-61-6 ]
Reference： [1]Journal of the American Chemical Society,2014,vol. 136,p. 9308 - 9319
  • 6
  • [ 832114-00-8 ]
  • [ 2604-39-9 ]
  • C10H10N4O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
> 99% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 90℃;Inert atmosphere; To a solution of 58 (1.00 g, 5.76 mmol) in 1,4-dioxane (40 mL) and water (4 mL) was added 3,5-dirnethyl-4-(4,4,5,5-tetrarrethy -l,3/2--dioxaboroian-2-yi)isoxazoe (1.93 g, 8.64 mmol), potassium carbonate (1.59 g, 11.5 mmol), and tetrakis(triphenylphosphine)pailadium(0) (333 mg, 0.288 mmol). The reaction mixture was purged with nitrogen and heated at 90 °C overnight. The reaction mixture was cooled to room temperature, concentrated and purified bychromatography (silica gel, 0-100percent ethyl acetate in hexanes) to afford 59 (1.42 g, >99percent) as a yellow solid: H N (300 MHz, CDCI3) delta 9.26 (s, 1H), 6.67 (s, 1H), 6.90-6.00 (bs, 2H), 2.61 (s, 3H), 2.44 (s, 3H); ESI m/z 235 IM + H]+.
Reference： [1]Patent: WO2015/2754,2015,A2 .Location in patent: Paragraph 0258
  • 7
  • [ 832114-00-8 ]
  • [ 3430-29-3 ]
  • C11H12BrN3O [ No CAS ]
YieldReaction ConditionsOperation in experiment
57% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,4-dioxane; water; at 80℃; for 16h;Inert atmosphere; To a solution of 77 (4.4 g, 16,5 rnmoi) in 1,4-dioxane (100 rnL) was added 3,5-dimethy-4-(4,4,5,5-tetramethyi-l,3,2-dioxaborolan-2-yl)isoxazoe (4.4 g, 19.8 mmol), Na2C03(2.0 M in H?0, 25 mL, 50.0 mmol} and tetrakis(triphenyphosphine)paiadium(0) (959 mg, 0.83 mmol). The reaction mixture was purged with nitrogen and heated at 80 "C for 16 h. The mixture was diluted with EtOAc (100 mL) and washed with brine (50 mL). The organic ayer was dried over NazS04, and filtered. The fitrate was concentrated and then purified by chromatography (silica gel, 0-60% ethyi acetate/hexanes) to afford 78 (2.64 g, 57%) as an off-white solid: H N R (300 MHz, DMSO-d6) delta 7.71 (s, 1H), 6.32 (s, 2H), 2.22 (s, 3H), 2.08 (s, 3H), 2.02 (s, 3H).
Reference： [1]Patent: WO2015/2754,2015,A2 .Location in patent: Paragraph 0299
  • 8
  • [ 832114-00-8 ]
  • [ 118289-17-1 ]
  • C11H10N2O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In ethanol; water; toluene; at 80℃; for 24h;Inert atmosphere; General procedure: To a mixture of 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoxazole (0.50 g, 2.2 mmol), 3-bromobenzaldehyde (0.50 g, 2.7 mmol), Pd(PPh3)4 (0.13 g,0.12 mmol) and sodium carbonate (0.71 g, 6.7 mmol) in toluene/ethanol/H2O (10 mL, 3/1/3) was refluxed under nitrogen atmosphere for 24 h. Then the mixture was diluted with saturatedammonium chloride solution and EtOAc, and the insoluble materialwas filtered through Celite. The organic layer of the filtrate waswashed with water (30 mL) and brine (30 mL), dried over Na2SO4,and evaporated in vacuo. The residue was purified by columnchromatography (EtOAc/petroleum ether, 1/15 to 1/5) to give 7a(0.37 g, 77percent) as a white solid.
Reference： [1]European Journal of Medicinal Chemistry,2016,vol. 116,p. 46 - 58

Tags: 832114-00-8 synthesis path| 832114-00-8 SDS| 832114-00-8 COA| 832114-00-8 purity| 832114-00-8 application| 832114-00-8 NMR| 832114-00-8 COA| 832114-00-8 structure

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