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[ CAS No. 128055-74-3 ] {[proInfo.proName]}

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Chemical Structure| 128055-74-3
Chemical Structure| 128055-74-3
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Product Citations

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Deem, Madeleine C. ; Hein, Jason E. ; DOI: PubMed ID:

Abstract: Online HPLC reaction progress monitoring provides detailed data-rich profiles; however, extracting kinetic information requires UV-visible response factors to determine concentrations from peak areas. If the reaction's overall mass balance is known and some anal. trend for all relevant species can be recorded, it is possible to estimate the absolute response factors of all species using a system of linear equations. We delineate a method using the Microsoft Solver plug-in to convert time course profiles to reagent concentrations without anal. standards

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Madeleine Deem ; DOI:

Abstract: Understanding and optimizing chemical reactions is important for controlling reaction selectivity, increasing yield, reducing waste, and improving numerous other reaction parameters. Reaction optimization is often informed by mechanistic understanding, which arises from kinetic studies. Kinetic studies aim to understand what impacts the mechanism and rate of a reaction. There are many methodologies for kinetic analysis. There have been recent advances in kinetic methodologies which allow for the interrogation of systems under reaction-relevant conditions, and which require fewer experiments than traditional initial rate methods. These modern kinetic methodologies utilize temporal profiles of chemical reactions that track the course of individual reaction components over the course of a reaction. Time course reaction profiles provide invaluable reaction insight and, coupled with these new kinetic methodologies, are extremely powerful tools for mechanistic elucidation. However, chemists have been slow to onboard these powerful methodologies, which are still considered advanced and niche techniques. This thesis aims to develop protocols to make these methodologies more accessible to the general chemistry community. A set of best practices for collecting robust and high-quality time course reaction profiles for kinetic studies was developed. This guide improves the confidence chemists have in the conclusions of kinetic studies by ensuring that important control reactions have been run and proper optimization of reaction monitoring parameters has been achieved. A protocol for converting data sets of temporal peak area versus time to temporal concentration using nonlinear regression analysis was also developed. This method is rapid, facile, and broadly accessible as it can be done with any nonlinear regression tool, including the Solver plug-in in Microsoft Excel. Lastly, the presented protocols and procedures were applied to gather kinetic data in the Buchwald Hartwig amination of a polyhalogenated arene. Time course data of the amination were gathered with several commonly employed catalyst systems. The time course profiles in combination with reaction modeling enabled delineation of two previously indistinguishable mechanisms, ring walking and diffusion controlled coupling. The resulting mechanistic understanding was leveraged to achieve a specific site selectivity in the amination of the polyhalogenated arene and enabled desymmetrization of the symmetrical starting material.

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Product Details of [ 128055-74-3 ]

CAS No. :128055-74-3 MDL No. :MFCD08704220
Formula : C25H12Br4 Boiling Point : -
Linear Structure Formula :- InChI Key :MASXXNUEJVMYML-UHFFFAOYSA-N
M.W : 631.98 Pubchem ID :371282
Synonyms :

Calculated chemistry of [ 128055-74-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.04
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 133.54
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.95
Log Po/w (XLOGP3) : 9.14
Log Po/w (WLOGP) : 9.08
Log Po/w (MLOGP) : 8.34
Log Po/w (SILICOS-IT) : 9.22
Consensus Log Po/w : 8.15

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -10.13
Solubility : 0.000000047 mg/ml ; 0.0000000001 mol/l
Class : Insoluble
Log S (Ali) : -9.04
Solubility : 0.000000582 mg/ml ; 0.0000000009 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -13.26
Solubility : 0.0 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.75

Safety of [ 128055-74-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 128055-74-3 ]

* 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.

  • Upstream synthesis route of [ 128055-74-3 ]
  • Downstream synthetic route of [ 128055-74-3 ]

[ 128055-74-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 101-70-2 ]
  • [ 128055-74-3 ]
  • [ 207739-72-8 ]
YieldReaction ConditionsOperation in experiment
45% With tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butyl phosphine; sodium t-butanolate In toluene at 110℃; for 12 h; Inert atmosphere Nitrogen gas in 50 mL 2-necked flask, the 4,4'-dimethoxydiphenylamine (2.00 g, 8.72 mmol), 2,2',7,7'-tetrabromo-9,9'-spirobi[9H-fluorene] (1.23 g, 1.94 mmol), sodium tertbutoxide (1.12 g, 11.6 mmol), tris (dibenzylideneacetone) dipalladium (0) (0.071 g, 0.078 mmol) and tri-tert-butylphosphine (0.025 g, 0.12 mmol) to put this in dry toluene 15mL was added to 110 °C and stirred for 12 hours. The reaction mixture was cooled to room temperature and extracted with ethyl acetate and dried with washed with brine MgSO4 The solvent was removed by separation and purification by column chromatography (ethyl acetate / hexane = 1/2) of the solid of the title compound as a beige It was obtained (45percent, 1.07 g)
Reference: [1] Science China Chemistry, 2019,
[2] Journal of the American Chemical Society, 2014, vol. 136, # 22, p. 7837 - 7840
[3] Patent: KR2015/124397, 2015, A, . Location in patent: Paragraph 0135-0137
[4] Patent: WO2015/49031, 2015, A1, . Location in patent: Page/Page column 16
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