3728-43-6|Trimethyl(p-tolyl)silane| Ambeed

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Quality Control of [ 3728-43-6 ] Purity: 97% SDS Specification

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Product Details of [ 3728-43-6 ]

CAS No. :	3728-43-6
Formula :	C₁₀H₁₆Si
M.W :	164.32
SMILES Code :	CC1=CC=C([Si](C)(C)C)C=C1
MDL No. :	MFCD00014850
InChI Key :	QGHURGPPCGMAMZ-UHFFFAOYSA-N
Pubchem ID :	298149

Safety of [ 3728-43-6 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H225-H315-H319-H335
Precautionary Statements:	P210-P240-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P312-P363-P370+P378-P403+P233-P501
Class:	3
UN#:	1993
Packing Group:	Ⅲ

Computational Chemistry of [ 3728-43-6 ] Show Less

Physicochemical Properties

Num. heavy atoms	11
Num. arom. heavy atoms	6
Fraction Csp3	0.4
Num. rotatable bonds	1
Num. H-bond acceptors	0.0
Num. H-bond donors	0.0
Molar Refractivity	54.39
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	0.0 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.82
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	4.09
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.54
Log P_o/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.	3.56
Log P_o/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	1.97
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	3.0

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.77
Solubility	0.0277 mg/ml ; 0.000169 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-3.8
Solubility	0.0263 mg/ml ; 0.00016 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	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	-4.04
Solubility	0.015 mg/ml ; 0.000091 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble

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	Yes
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	No
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	Yes
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	No
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	Yes
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.	-4.4 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	0.0
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	0.0
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	2.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

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	1.0 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)	2.77

Application In Synthesis of [ 3728-43-6 ]

* 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 [ 3728-43-6 ]

[ 3728-43-6 ] Synthesis Path-Downstream 1~38

1
[ 75-77-4 ]
[ 106-43-4 ]
[ 3728-43-6 ]

Yield	Reaction Conditions	Operation in experiment
86%	With magnesium; sodium iodide; In tetrahydrofuran; at 25℃; for 10h;Glovebox; Inert atmosphere;	The specific process is as follows: in the glove box,Sodium iodide (3.7mg, 0.025mmol) was sequentially added to the 4mL reaction vessel equipped with magnets,Magnesium powder (18.2 mg, 0.75 mmol), anhydrous THF (1 mL), m-chlorotoluene (63.3 mg, 0.5 mmol), trimethylchlorosilane (76 μL, 0.6 mmol), and then stirred for reaction at 25 C. for 16 hours. After the reaction is over, add an appropriate amount of dichloromethane to dilute, filter through a dropper filled with diatomaceous earth, add a few drops of water to the filtrate to quench the reaction, and then filter through a dropper filled with anhydrous sodium sulfate and diatomaceous earth The solvent was removed by rotary evaporation, and finally 66.0 mg of colorless liquid was obtained by silica gel column chromatography to obtain 66.0 mg of m-methylphenyltrimethylsilica with a yield of 81%.

References: [1]Patent: CN113072575,2021,A .Location in patent: Paragraph 0044-0047.
[2]Journal of Organic Chemistry,1980,vol. 45,p. 5204 - 5206.
[3]Journal of Organic Chemistry,1992,vol. 57,p. 4705 - 4711.
[4]Journal of Medicinal Chemistry,1996,vol. 39,p. 4942 - 4951.
[5]Journal of the American Chemical Society,1953,vol. 75,p. 2821,2822.

2
[ 3728-43-6 ]
[ 17903-42-3 ]

Yield	Reaction Conditions	Operation in experiment
65%	With N-Bromosuccinimide; 1,1'-azobis(1-cyanocyclohexanenitrile); at 120℃; for 5.5h;	N-Bromosuccinimide (NBS) (1.07g, 6.00mmol) was added to a solution of <strong>[3728-43-6]trimethyl(p-tolyl)silane</strong> (986mg, 6.00mmol) in α,α,α-trifluorotoluene (40mL). 1,1′-Azobis(cyclohexanecarbonitril) (ABCN) (15mg, 0.06mmol) was added, and the reaction was stirred at 120C for 5.5h. After cooling to room temperature, the mixture was washed with water (2×20mL). The water phases were back-extracted with diethyl ether (3×15mL). The combined organic phases were dried over Na2SO4. Evaporation of the solvent gave 1.53g of the crude product, which was purified by silica-gel column chromatography (hexane, Rf=0.23). This gave 943mg (3.88mmol, 65%) of clear oil. 1H NMR (CDCl3, 400MHz) δ: 0.26 (s, 9H), 4.49 (s, 2H), 7.36-7.39 (m, 2H), 7.48-7.52 (m, 2H). 1H NMR confirmed with that reported previously[26].

References: [1]Archiv der Pharmazie,1993,vol. 326,p. 351 - 358.
[2]Tetrahedron Letters,2002,vol. 43,p. 8569 - 8573.
[3]Monatshefte fur Chemie,2004,vol. 135,p. 189 - 200.
[4]Angewandte Chemie - International Edition,2007,vol. 46,p. 3367 - 3371.
[5]European Journal of Medicinal Chemistry,2013,vol. 68,p. 482 - 496.
[6]Journal of Medicinal Chemistry,1996,vol. 39,p. 4942 - 4951.
[7]Journal of the American Chemical Society,1957,vol. 79,p. 6540.
[8]Phosphorus, Sulfur and Silicon and the Related Elements,1990,vol. 53,p. 43 - 67.
[9]Bioorganic and Medicinal Chemistry Letters,1997,vol. 7,p. 355 - 360.
[10]Bioorganic and Medicinal Chemistry,2010,vol. 18,p. 111 - 116.
[11]Macromolecules,2010,vol. 43,p. 9268 - 9276.

3
[ 3728-43-6 ]
[ 17964-59-9 ]

References: [1]Journal of the American Chemical Society,1957,vol. 79,p. 6540.

4
[ 75-77-4 ]
[ 2417-95-0 ]
[ 3728-43-6 ]

References: [1]Journal of the American Chemical Society,1953,vol. 75,p. 4528 - 4531.
[2]Journal of the American Chemical Society,1949,vol. 71,p. 2066 - 2069.
[3]Gmelin Handbuch der Anorganischen Chemie,Gmelin Handbook: Si: MVol.C, 27, page 82 - 85.
[4]Journal of the American Chemical Society,1949,vol. 71,p. 2066,2067.

5
[ 75-77-4 ]
[ 4294-57-9 ]
[ 3728-43-6 ]

References: [1]Journal of the American Chemical Society,1951,vol. 73,p. 3798 - 3803.
[2]Journal of the American Chemical Society,1951,vol. 73,p. 3798,3800.
[3]Chemistry Letters,2011,vol. 40,p. 1050 - 1052.

6
[ 3728-43-6 ]
[ 103859-33-2 ]

References: [1]Journal of the American Chemical Society,1961,vol. 83,p. 1351 - 1355.

7
[ 75-77-4 ]
[ 106-38-7 ]
[ 3728-43-6 ]

References: [1]Organic Letters,2010,vol. 12,p. 4724 - 4727.
[2]Angewandte Chemie - International Edition,2007,vol. 46,p. 3367 - 3371.
[3]Tetrahedron Letters,2002,vol. 43,p. 8569 - 8573.
[4]Monatshefte fur Chemie,2004,vol. 135,p. 189 - 200.
[5]Organic Letters,2022,vol. 24,p. 1689 - 1694.
[6]Chemistry - A European Journal,2012,vol. 18,p. 2931 - 2937.
[7]Journal of the American Chemical Society,2017,vol. 139,p. 12386 - 12389.
[8]Journal of the American Chemical Society,2018,vol. 140,p. 16094 - 16105.
[9]Chemical Communications,2018,vol. 54,p. 13802 - 13804.
[10]Archiv der Pharmazie,1993,vol. 326,p. 351 - 358.
[11]Journal of Organometallic Chemistry,1987,vol. 319,p. 29 - 40.
[12]Bioorganic and Medicinal Chemistry Letters,1997,vol. 7,p. 355 - 360.
[13]Journal of Organic Chemistry,1997,vol. 62,p. 2011 - 2017.
[14]Macromolecules,2010,vol. 43,p. 9268 - 9276.

8
[ 75-77-4 ]
[ 3728-43-6 ]
[ 2415-91-0 ]

References: [1]Journal of Organic Chemistry,1980,vol. 45,p. 5204 - 5206.
[2]Journal of Organic Chemistry,1980,vol. 45,p. 5204 - 5206.

9
[ 1450-14-2 ]
[ 624-31-7 ]
[ 3728-43-6 ]

References: [1]RSC Advances,2019,vol. 9,p. 17425 - 17431.
[2]Angewandte Chemie - International Edition,2018,vol. 57,p. 3233 - 3237.
Angew. Chem.,2018,vol. 130,p. 3287 - 3291,5.
[3]Tetrahedron Letters,1987,vol. 28,p. 4715 - 4718.
[4]Tetrahedron Letters,1987,vol. 28,p. 4715 - 4718.

10
[ 13329-40-3 ]
[ 201230-82-2 ]
[ 3728-43-6 ]
[ 586-89-0 ]
[ 127118-95-0 ]

References: [1]Chemistry Letters,1989,p. 2049 - 2052.

11
[ 124-38-9 ]
[ 3728-43-6 ]
[ 5112-64-1 ]
2-(3-Trimethylsilanyl-phenyl)-malonic acid [ No CAS ]

References: [1]Journal of Organic Chemistry,1980,vol. 45,p. 5204 - 5206.

12
[ 124-38-9 ]
[ 3728-43-6 ]
[ 5112-65-2 ]
2-(4-Trimethylsilanyl-phenyl)-malonic acid [ No CAS ]

References: [1]Journal of Organic Chemistry,1980,vol. 45,p. 5204 - 5206.
[2]Journal of Organic Chemistry,1980,vol. 45,p. 5204 - 5206.

13
[ 27126-76-7 ]
[ 3728-43-6 ]
[ 73177-95-4 ]

Yield	Reaction Conditions	Operation in experiment
35%	In ethanol; acetonitrile; Petroleum ether;	EXAMPLE 7 Reaction of p-Trimethylsilyltoluene with HTOB (1.64 g of HTOB, 0.01 mol) p-trimethylsilyltoluene was added to a slurry of 3.92 g, 0.01 mol of HTOB in CH3 CN (40 ml) at room temperature. An immediate yellow color formed in the mixture. The slurry was slowly heated with stirring and when a clear solution resulted, it was placed on a steam bath and brought to reflux for four hours. The orange brown solution was then removed from heat and poured into a beaker to evaporate. The residue was washed with ether and finally dissolved in a small volume of EtOH and treated with petroleum ether. On standing, a total of 1.32 g of the p-tolylphenyliodonium p-toluenesulfonate was obtained as tan crystals; mp 153-5, yield 35%. PMR(methanol-d4), δ2.30, s(6H, p-tolyl and tosylmethyl); 7.08-8.3 m(13H, aromatic). Analysis: Calculated for C20 H18 ISO3: %C, 51.62; H, 3.90; I, 27.28. Found: C, 50.91; H, 4.03, I, 27.03.

References: [1]Patent: US4348525,1982,A .
[2]Journal of Organic Chemistry,1980,vol. 45,p. 1543 - 1544.

14
[ 3728-43-6 ]
[ 62383-81-7 ]
[ 124081-23-8 ]
[ 124081-32-9 ]
[ 124081-26-1 ]

References: [1]Chemistry Letters,1989,p. 603 - 606.
[2]Journal of the Chemical Society. Perkin transactions I,1992,p. 1953 - 1958.

15
[ 3728-43-6 ]
[ 58735-50-5 ]
[ 123726-16-9 ]

References: [1]Tetrahedron Letters,1991,vol. 32,p. 7497 - 7498.

16
[ 3728-43-6 ]
[ 624-31-7 ]

References: [1]Synthesis,1993,p. 611 - 614.
[2]Journal of Organic Chemistry,1986,vol. 51,p. 4833 - 4836.
[3]Angewandte Chemie - International Edition,2018,vol. 57,p. 442 - 445.
Angew. Chem.,2018,vol. 130,p. 450 - 454,5.

17
[ 3728-43-6 ]
[ 18081-25-9 ]
[ 83527-73-5 ]
[ 83527-74-6 ]

References: [1]Journal of Organic Chemistry,1982,vol. 47,p. 5153 - 5156.

18
[ 3728-43-6 ]
[ 155819-09-3 ]
1-perfluorobutyl(p-tolyl)iodonium tosylate [ No CAS ]

References: [1]Synthesis,1995,p. 312 - 316.

19
[ 3728-43-6 ]
[ 155819-10-6 ]
1-perfluorohexyl(p-tolyl)iodonium tosylate [ No CAS ]

References: [1]Synthesis,1995,p. 312 - 316.

20
[ 3728-43-6 ]
[ 166903-48-6 ]
2,2,2-trifluoroethyl(p-tolyl)iodonium trifluoromethanesulfonate [ No CAS ]

References: [1]Journal of Organic Chemistry,1996,vol. 61,p. 8272 - 8276.

21
[ 3728-43-6 ]
[ 183611-14-5 ]
Trifluoro-methanesulfonate(2,2,3,3,3-pentafluoro-propyl)-p-tolyl-iodonium; [ No CAS ]

References: [1]Journal of Organic Chemistry,1996,vol. 61,p. 8272 - 8276.

22
[ 34557-54-5 ]
[ 7450-03-5 ]
[ 3728-43-6 ]
[ 3728-44-7 ]

References: [1]Chemistry - A European Journal,1998,vol. 4,p. 993 - 999.

23
[ 287-92-3 ]
[ 201230-82-2 ]
[ 3728-43-6 ]
[ 97802-97-6 ]

References: [1]Russian Chemical Bulletin,1998,vol. 47,p. 918 - 923.

24
[ 1450-14-2 ]
[ 106-38-7 ]
[ 3728-43-6 ]

References: [1]Chemical Communications,2000,p. 1895 - 1896.

25
[ 1450-14-2 ]
[ 106-43-4 ]
[ 3728-43-6 ]

References: [1]Organic letters,2001,vol. 3,p. 1197 - 1200.

26
[ 106-43-4 ]
[ 54711-92-1 ]
[ 3728-43-6 ]

References: [1]Journal of Physical Organic Chemistry,2002,vol. 15,p. 889 - 893.

27
[ 124-38-9 ]
[ 3728-43-6 ]
[ 118-90-1 ]
[ 99-94-5 ]

References: [1]Chemistry Letters,2003,vol. 32,p. 454 - 455.

28
[ 1066-54-2 ]
[ 78-79-5 ]
[ 3728-43-6 ]
[ 3728-44-7 ]

References: [1]Angewandte Chemie - International Edition,2006,vol. 45,p. 5204 - 5206.
[2]Organic Letters,2009,vol. 11,p. 773 - 776.
[3]Organic Letters,2009,vol. 11,p. 773 - 776.

29
[ 3728-43-6 ]
C₁₄H₂₄SiN₂ [ No CAS ]

References: [1]Angewandte Chemie - International Edition,2007,vol. 46,p. 3367 - 3371.

30
[ 3728-43-6 ]
C₁₂H₁₈OSi [ No CAS ]

References: [1]Angewandte Chemie - International Edition,2007,vol. 46,p. 3367 - 3371.

31
[ 3728-43-6 ]
C₁₅H₂₆N₂Si [ No CAS ]

References: [1]Angewandte Chemie - International Edition,2007,vol. 46,p. 3367 - 3371.

32
[ 3728-43-6 ]
C₁₃H₁₉NSi [ No CAS ]

References: [1]Angewandte Chemie - International Edition,2007,vol. 46,p. 3367 - 3371.

33
[ 3728-43-6 ]
C₁₃H₂₀OSi [ No CAS ]

References: [1]Angewandte Chemie - International Edition,2007,vol. 46,p. 3367 - 3371.

34
[ 3728-43-6 ]
[ 40620-06-2 ]