[ CAS No. 946-99-6 ] {[proInfo.proName]}

Name: 946-99-6|Methyl 3-(4-(bromomethyl)phenyl)acrylate|97%
Brand: Ambeed
SKU: A111036
Price: 9.0 USD
Availability: InStock
Rating: 99 (27 reviews)

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type	HazMat fee for 500 gram (Estimated)
Excepted Quantity	USD 0.00
Limited Quantity	USD 15-60
Inaccessible (Haz class 6.1), Domestic	USD 80+
Inaccessible (Haz class 6.1), International	USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 100+
Accessible (Haz class 3, 4, 5 or 8), International	USD 200+

DV 2D 3D

3d Animation Molecule Structure of 946-99-6

Structure of 946-99-6 * Storage: {[proInfo.prStorage]}

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 946-99-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 946-99-6 ]

SDS Specification

Alternatived Products of [ 946-99-6 ]

Product Details of [ 946-99-6 ]

CAS No. :	946-99-6	MDL No. :	MFCD02684186
Formula :	C₁₁H₁₁BrO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZSRCGGBALFGALF-VOTSOKGWSA-N
M.W :	255.11	Pubchem ID :	11658908
Synonyms :

Calculated chemistry of [ 946-99-6 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.27
TPSA :	26.3 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) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0848 mg/ml ; 0.000332 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.101 mg/ml ; 0.000395 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0382 mg/ml ; 0.00015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.37

Safety of [ 946-99-6 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 946-99-6 ]

* 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.

Upstream synthesis route of [ 946-99-6 ]
Downstream synthetic route of [ 946-99-6 ]

[ 946-99-6 ] Synthesis Path-Upstream 1~1

1
[ 7560-43-2 ]
[ 946-99-6 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1983, p. 843 - 848

[ 946-99-6 ] Synthesis Path-Downstream 1~39

1
[ 2466-76-4 ]
[ 946-99-6 ]
[ 86911-05-9 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1983,vol. 31,p. 1213 - 1221

2
[ 67-56-1 ]
[ 946-99-6 ]
[ 87087-49-8 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions II,1983,p. 843 - 848

3
[ 19213-72-0 ]
[ 946-99-6 ]
[ 86911-07-1 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1983,vol. 31,p. 1213 - 1221

4
[ 10364-94-0 ]
[ 946-99-6 ]
[ 86911-06-0 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1983,vol. 31,p. 1213 - 1221

5
[ 7560-43-2 ]
[ 946-99-6 ]

Yield	Reaction Conditions	Operation in experiment
99.5%		1) Under argon protection,Methyl p-methylcinnamate,Mix the auxiliary with 1,2-dichloroethane,Control the reaction temperature to 120 C,Pressure to 5 atmospheres,After stirring for 1.5 hours,Maintain reaction conditions,A mixed aqueous solution of tetrabutylammonium bromide and glacial acetic acid was added dropwise to control the dropwise addition time to 2 h, and after the completion of the dropwise addition, the temperature was controlled to 150 C.The pressure is up to 8 atmospheres and the reaction ends at 5h.The molar ratio of methyl methyl cinnamate, tetrabutylammonium bromide and glacial acetic acid is 1:0.82:1.6; the concentration of tetrabutylammonium bromide in the mixed aqueous solution is 20% by mass; The ratio of ester to 1,2-dichloroethane was 1 g: 5.2 mL.The auxiliary material is prepared by grinding diatomaceous earth to 250 mesh, adding to a mixture of potassium bromate aqueous solution and toluene, heating to reflux and separating water, removing water, evaporating the remaining toluene, and uniformly grinding the obtained solid. Obtained at 260 C for 2.5 h; the mass ratio of diatomaceous earth to potassium bromate aqueous solution is 1:3.2; the volume ratio of potassium bromate aqueous solution to toluene is 1:4.5; the concentration of potassium bromate aqueous solution is 18% by mass; p-methylcinnamic acid The molar ratio of the methyl ester to the potassium bromate in the auxiliary is 1: (0.25 to 0.28).2) After cooling the system, pour into 3 volumes of water, add dichlorohexane to extract, and the ratio of methyl methyl cinnamate to dichloromethane is 1g: 4.5mL; after extraction, layering, organic layer After washing with water and drying over anhydrous sodium sulfate, the solvent was concentrated by evaporation on a rotary evaporator to give the product. The molar yield was 99.5% and the GC purity was 99.3%.

Reference： [1]Patent: CN109796338,2019,A .Location in patent: Paragraph 0027-0032; 0039-0054
[2]Journal of the Chemical Society. Perkin transactions II,1983,p. 843 - 848
[3]European Journal of Medicinal Chemistry,2019,vol. 168,p. 515 - 526

6
[ 544-92-3 ]
[ 946-99-6 ]
[ 87087-45-4 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions II,1983,p. 843 - 848

7
[ 946-99-6 ]
[ 58045-41-3 ]

Reference： [1]Synthesis,1984,vol. NO. 9,p. 747 - 752

8
[ 946-99-6 ]
[ 87087-43-2 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions II,1983,p. 843 - 848

9
[ 946-99-6 ]
[ 87087-40-9 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions II,1983,p. 843 - 848

10
[ 946-99-6 ]
[ 87087-47-6 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions II,1983,p. 843 - 848

11
[ 946-99-6 ]
[ 124-40-3 ]
[ 87087-53-4 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions II,1983,p. 843 - 848

12
[ 946-99-6 ]
[ 108-95-2 ]
[ 87087-51-2 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions II,1983,p. 843 - 848

13
[ 946-99-6 ]
[ 74003-11-5 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1983,vol. 31,p. 1213 - 1221

14
[ 946-99-6 ]
[ 17356-08-0 ]
[ 17168-45-5 ]
C₁₉H₁₆N₂O₃S [ No CAS ]

Reference： [1]Chemical Biology and Drug Design,2017,vol. 90,p. 936 - 942

15
[ 364334-95-2 ]
[ 946-99-6 ]
[ 17356-08-0 ]
C₂₀H₂₀N₄O₂S₂ [ No CAS ]

Reference： [1]Chemical Biology and Drug Design,2017,vol. 90,p. 936 - 942

16
(E)-3-(dimethylamino)-1-(5-methylfuran-2-yl)prop-2-en-1-one [ No CAS ]
[ 946-99-6 ]
[ 17356-08-0 ]
C₂₀H₁₈N₂O₃S [ No CAS ]

Reference： [1]Chemical Biology and Drug Design,2017,vol. 90,p. 936 - 942

17
[ 946-99-6 ]
[ 123324-71-0 ]
C₂₁H₂₄O₄S [ No CAS ]

Reference： [1]Chemical Communications,2017,vol. 53,p. 12473 - 12476

18
[ 5720-07-0 ]
[ 946-99-6 ]
C₁₈H₁₈O₅S [ No CAS ]

Reference： [1]ACS Catalysis,2017,vol. 7,p. 4655 - 4659

19
N-(3-(1H-imidazol-1-yl)propyl)-2-((4-fluorobenzyl)amino)-1,3-thiazole-5-carboxamide [ No CAS ]
[ 946-99-6 ]
methyl (E)-3-(4-(((5-((3-(1H-imidazol-1-yl)propyl)carbamoyl)thiazol-2-yl)(4-fluorobenzyl)amino)methyl)phenyl)acrylate [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2018,vol. 9,p. 34 - 38

20
[ 946-99-6 ]
[ 294-90-6 ]
1,4,7,10-tetrazazcyclododecane-N,N′,N′′,N′′′-tetramethylenecinnamic acid hydrochloride [ No CAS ]

Reference： [1]Inorganic Chemistry,2018,vol. 57,p. 11746 - 11752

21
[ 946-99-6 ]
2,2‐difluoro‐2‐(triphenylphosphonio)acetate [ No CAS ]
methyl (E)-3-(4-(((trifluoromethyl)thio)methyl)phenyl)acrylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
89%	With sulfur; caesium carbonate; In N,N-dimethyl acetamide; at 70℃; for 0.166667h;Inert atmosphere; Sealed tube;	General procedure: Into a 10 mL sealed tube were added 1a (0.2 mmol, 49.4mg), 2 (0.8 mmol, 284.8 mg), S8 (0.25 mmol, 64 mg), Cs2CO3 (0.2 mmol, 65.1mg) and DMA (3 mL) under a N2 atmosphere. The tube was sealed and the mixture was stirred at 70 °C for 10 min. After being cooled to room temperature, the mixture was filtrated. The solid was washed by DCM, and the combined organic phase was washed with water (20 mL * 3) to remove DMA. The organic phase was dried over Na2SO4. After the solvent was removed by concentration, the residue was subjected to flash column chromatography to afford the final product 3a.

Reference： [1]Chinese Chemical Letters,2019,vol. 30,p. 714 - 716

22
[ 104-87-0 ]
[ 946-99-6 ]