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Chemical Structure| 128055-74-3 Chemical Structure| 128055-74-3
Chemical Structure| 128055-74-3

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CAS No.: 128055-74-3

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Deem, Madeleine C. ; Hein, Jason E. ;

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

Purchased from AmBeed: ; ; ; ; ; ; ;

Madeleine Deem ;

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.

Purchased from AmBeed: ;

Alternative Products

Product Details of [ 128055-74-3 ]

CAS No. :128055-74-3
Formula : C25H12Br4
M.W : 631.98
SMILES Code : BrC6=CC2=C(C1=CC=C(C=C1C23C5=C(C4=CC=C(C=C34)Br)C=CC(=C5)Br)Br)C=C6
MDL No. :MFCD08704220
InChI Key :MASXXNUEJVMYML-UHFFFAOYSA-N
Pubchem ID :371282

Safety of [ 128055-74-3 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H319
Precautionary Statements:P305+P351+P338

Calculated chemistry of [ 128055-74-3 ] Show Less

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 ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

0.0 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

4.95
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

9.14
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

9.08
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

8.34
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

9.22
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

8.15

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-10.13
Solubility 0.000000047 mg/ml ; 0.0000000001 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Insoluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-9.04
Solubility 0.000000582 mg/ml ; 0.0000000009 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Poorly soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-13.26
Solubility 0.0 mg/ml ; 0.0 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Insoluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 Low
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 Yes
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 Yes
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-3.67 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 2.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 1.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 3.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.17

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<2.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 3.75

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.

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

[ 128055-74-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 171408-84-7 ]
  • [ 128055-74-3 ]
YieldReaction ConditionsOperation in experiment
85% With bromine; In chloroform; at 0℃; for 3h; 3) Synthesis of a compound 3 The compound 2 (10.6 mmol, 5 g) was dissolved in 150 ml of chloroform and cooled to 0°C, bromine (21.19 mmol, 3.39 g) was slowly dropped thereon, and agitation was conducted for 3 hours. After the reaction, 50 ml of 2 M potassium hydroxide was injected into the reaction vessel to bring about neutralization. The reactants were then washed three times using distilled water. Next, an organic layer was separated and subjected to vacuum distillation, and the resulting solid was recrystallized using a mixed solution of chloroform and ethanol to produce a compound 3 (9.01 mmol, 5.65 g) (Yield 85 percent).
  • 2
  • [ 128055-74-3 ]
  • [ 365564-07-4 ]
  • 2,7,2',7'-four(3,5-dimethoxyphenyl)-9,9'-spirofluorene [ No CAS ]
YieldReaction ConditionsOperation in experiment
61% With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; palladium diacetate; sodium hydroxide; In tetrahydrofuran; water; at 60℃; for 6h;Inert atmosphere; As follows are specific steps of: adding Pb(OAc)2 (15.5 mg, 0.05 mmol, 0.1 eq), a ligand 2-dicyclohexyl-phosphorus-2?,6?-dimethoxy-biphenyl-S-phos (49.8 mg, 0.1 mmol, 0.2 eq) into a 50 mL Schlenk reaction flask; performing a cycle of vacuumizing and filling nitrogen gas in the flask for three times; adding dried and redistilled tetrahydrofuran (5 mL) into the reaction flask by a syringe; stirring at room temperature for 30 minutes to obtain a catalyst solution and sealing the catalyst solution for use. The steps further comprise adding 2,7,2?,7?-tetrabromo-spirofluorene (316.0 mg, 0.5 mmol, 1.0 eq) and <strong>[365564-07-4]3,5-dimethoxyphenyl pinacol borane</strong> (660.0 mg, 2.5 mmol, 5.0 eq) into another 100 ml Schlenk reaction flask, performing a cycle of vacuumizing and filling nitrogen gas in the flask for three times; adding NaOH solution (1 ml, 5M), tetrahydrofuran (2 ml) and the above prepared catalyst solution by a syringe; heating the reaction solution to 60 C. for 6 hours; cooling the reaction solution down to room temperature; extracting aqueous phase with chloroform/water and combining organic layers; drying with anhydrous magnesium sulfate; removing the solvent by decompressing and condensing; recrystallizing the remainder with ether to obtain a 264 mg pale yellow solid with the yield of 61%. 1H NMR (400 MHz, CDCl3) delta (ppm) 7.96 (d, J=7.9 Hz, 4H), 7.63 (d, J=8.0 Hz, 4H), 7.04 (s, 4H), 6.95 (s, 8H), 6.66 (s, 4H), 3.88 (s, 24H). MS (MALDI-TOF): m/z=860.8, calcd for (C57H48O8) m/z=860.3 ([M]+).
 

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