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

,{[proInfo.pro_purity]}

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

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Chemical Structure| 946-99-6

Chemical Structure| 946-99-6

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

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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 Citations

Product Details of [ 946-99-6 ]

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

Calculated chemistry of [ 946-99-6 ] Expand+

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 ?2

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.

Downstream synthetic route of [ 946-99-6 ]

[ 946-99-6 ] Synthesis Path-Downstream 1~15

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

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Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bouveault-Blanc Reduction ? Catalytic Hydrogenation ? Complex Metal Hydride Reductions ? Ester Cleavage ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Preparation of Alkylbenzene ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reactions with Organometallic Reagents ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Vilsmeier-Haack Reaction

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P380	Evacuate area.
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
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P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
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H201	Explosive; mass explosion hazard
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H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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