[ CAS No. 78430-91-8 ] {[proInfo.proName]}

Name: 78430-91-8|1-(4-Vinylbenzyl)-1H-imidazole|95%
Brand: Ambeed
SKU: A261711
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Quality Control of [ 78430-91-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 78430-91-8 ]

SDS Specification

Alternatived Products of [ 78430-91-8 ]

Product Details of [ 78430-91-8 ]

CAS No. :	78430-91-8	MDL No. :	MFCD28346936
Formula :	C₁₂H₁₂N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RURRSGMFTZVXKB-UHFFFAOYSA-N
M.W :	184.24	Pubchem ID :	18000062
Synonyms :

Calculated chemistry of [ 78430-91-8 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.07
TPSA :	17.82 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	2.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.251 mg/ml ; 0.00136 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.742 mg/ml ; 0.00403 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.78
Solubility :	0.0307 mg/ml ; 0.000167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Safety of [ 78430-91-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 78430-91-8 ]

* 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.

Upstream synthesis route of [ 78430-91-8 ]
Downstream synthetic route of [ 78430-91-8 ]

[ 78430-91-8 ] Synthesis Path-Upstream 1~1

1
[ 288-32-4 ]
[ 1592-20-7 ]
[ 78430-91-8 ]

Yield	Reaction Conditions	Operation in experiment
71%	With sodium hydrogencarbonate In water; acetone at 20 - 50℃; for 20 h;	NaHCO3 (5.25 g, 62.40 mmol, 1.25 eq) was added to aceton/water (1:1 v:v, 160 mL) and this solution wasstirred 1 hour. To this mixture, imidazole (13.61 g, 199.00 mmol, 4 eq) was added and stirred until it wascompletely dissolved, then 1-(chloromethyl)-4-vinylbenzene (7.1 ml, 49.80 mmol, 1 eq) was added dropwiseat room temperature. After the addition, reaction mixture was heated to 50 oC and stirred for 20 h (monitoredby TLC). Acetone was removed in vacuo, and remaining solution was extracted with diethyl ether. 2 M HClwas added to the organic phase until pH = 4-5, and it was washed with 2 M HCl (save the aqueous phase). 4 M NaOH wasadded to this aqueous phase until pH = 7-8 (cloudy solution), and this solution was extracted with diethyl ether. Finalorganic phase was dried over Na2SO4, and diethyl ether was removed in vacuo to afford the desired 1-(4-vinylbenzyl)-1Himidazole(S5) (6.55 g, 71percent yield)

Reference： [1] Journal of Materials Chemistry A, 2017, vol. 5, # 48, p. 25594 - 25600
[2] Chemistry Letters, 2016, vol. 45, # 7, p. 837 - 839
[3] Chemistry - A European Journal, 2018, vol. 24, # 50, p. 13322 - 13335
[4] Polymer, 2012, vol. 53, # 17, p. 3677 - 3686
[5] Journal of the American Chemical Society, 2013, vol. 135, # 29, p. 10602 - 10605
[6] Chemical Communications, 2013, vol. 50, # 1, p. 46 - 48
[7] Synthetic Communications, 2018, vol. 48, # 4, p. 387 - 394

[ 78430-91-8 ] Synthesis Path-Downstream 1~25

1
[ 288-32-4 ]
[ 1592-20-7 ]
[ 78430-91-8 ]

Yield	Reaction Conditions	Operation in experiment
71%	With sodium hydrogencarbonate; In water; acetone; at 20 - 50℃; for 20h;	NaHCO3 (5.25 g, 62.40 mmol, 1.25 eq) was added to aceton/water (1:1 v:v, 160 mL) and this solution wasstirred 1 hour. To this mixture, imidazole (13.61 g, 199.00 mmol, 4 eq) was added and stirred until it wascompletely dissolved, then 1-(chloromethyl)-4-vinylbenzene (7.1 ml, 49.80 mmol, 1 eq) was added dropwiseat room temperature. After the addition, reaction mixture was heated to 50 oC and stirred for 20 h (monitoredby TLC). Acetone was removed in vacuo, and remaining solution was extracted with diethyl ether. 2 M HClwas added to the organic phase until pH = 4-5, and it was washed with 2 M HCl (save the aqueous phase). 4 M NaOH wasadded to this aqueous phase until pH = 7-8 (cloudy solution), and this solution was extracted with diethyl ether. Finalorganic phase was dried over Na2SO4, and diethyl ether was removed in vacuo to afford the desired 1-(4-vinylbenzyl)-1Himidazole(S5) (6.55 g, 71% yield)
	With sodium hydrogencarbonate; In water; acetone; at 50℃; for 20h;	The 1-(4-vinylbenzyl)imidazole was prepared by the reported procedure[27]by heating 4-vinylbenzylchloride (1.0 equivalent) and imidazole (4.0 equivalent) in acetone:water (1:1, 10 volume) with sodium bicarbonate (1.25 equivalent) at 50 C for 20 h. It was characterised by FT-IR and1H-NMR.The mixture of 1-(4-vinylbenzyl)imidazole (32.7 mmol), DVB and azobisisobutyronitrile (AIBN, 5 mol %) in acetonitrile (50 mL) was taken in a round bottom flask. The flask was heated to 80 C in an oil bath and the temperature was maintained for 8 h. The solid product obtained by filtration, was washed with acetonitrile (3 X 20 mL) and dried in an oven at 100 C. Thus, using 3, 5, and 7 mol% of DVB the catalysts CPVBIm-3, CPVBIm-5 and CPVBIm-7, respectively were prepared.

Reference： [1]Journal of Materials Chemistry A,2017,vol. 5,p. 25594 - 25600
[2]Chemistry Letters,2016,vol. 45,p. 837 - 839
[3]ChemSusChem,2019,vol. 12,p. 3996 - 4004
[4]Chemistry - A European Journal,2018,vol. 24,p. 13322 - 13335
[5]Polymer,2012,vol. 53,p. 3677 - 3686
[6]Journal of the American Chemical Society,2013,vol. 135,p. 10602 - 10605
[7]Chemical Communications,2013,vol. 50,p. 46 - 48
[8]Synthetic Communications,2018,vol. 48,p. 387 - 394

2
[ 1120-71-4 ]
[ 78430-91-8 ]
3-(1-(4-vinylbenzyl)-1H-imidazol-3-ium-3-yl)propane-1-sulfonate [ No CAS ]

Reference： [1]Chemical Communications,2013,vol. 50,p. 46 - 48

3
[ 78430-91-8 ]
[ 540-51-2 ]
1-(4-ethenylbenzyl)-3-(2-hydroxyethyl)-1H-imidazol-3-ium bromide [ No CAS ]

Reference： [1]Helvetica Chimica Acta,2016,vol. 99,p. 821 - 829

4
[ 78430-91-8 ]
[ 6482-24-2 ]
1-(4-ethenylbenzyl)-3-(2-methoxyethyl)-1H-imidazol-3-ium bromide [ No CAS ]

Reference： [1]Helvetica Chimica Acta,2016,vol. 99,p. 821 - 829

5
[ 2043-55-2 ]
[ 78430-91-8 ]
1-(4-ethenylbenzyl)-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1H-imidazol-3-ium iodide [ No CAS ]

Reference： [1]Helvetica Chimica Acta,2016,vol. 99,p. 821 - 829

6
[ 2043-57-4 ]
[ 78430-91-8 ]
1-(4-ethenylbenzyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1H-imidazol-3-ium iodide [ No CAS ]

Reference： [1]Helvetica Chimica Acta,2016,vol. 99,p. 821 - 829

7
[ 5392-81-4 ]
[ 78430-91-8 ]
3-[2-(diethylammonio)ethyl]-1-(4-ethenylbenzyl)-1H-imidazol-3-ium dibromide [ No CAS ]

Reference： [1]Helvetica Chimica Acta,2016,vol. 99,p. 821 - 829

8
[ 78430-91-8 ]
[ 1765-40-8 ]
1-(4-ethenylbenzyl)-3-(pentafluorobenzyl)-1H-imidazol-3-ium bromide [ No CAS ]