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Structure of 946-99-6

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CAS No.: 946-99-6

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Quality Control of [ 946-99-6 ] Purity: 97% SDS Specification

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Product Details of [ 946-99-6 ]

CAS No. :	946-99-6
Formula :	C₁₁H₁₁BrO₂
M.W :	255.11
SMILES Code :	COC(/C=C/C1=CC=C(C=C1)CBr)=O
MDL No. :	MFCD02684186
InChI Key :	ZSRCGGBALFGALF-VOTSOKGWSA-N
Pubchem ID :	11658908

Safety of [ 946-99-6 ]

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

Computational Chemistry of [ 946-99-6 ] Show Less

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 ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	26.3 ?2

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.76
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	3.18
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.51
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.	2.91
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	3.25
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.92

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.48
Solubility	0.0848 mg/ml ; 0.000332 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.	-3.4
Solubility	0.101 mg/ml ; 0.000395 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	-3.83
Solubility	0.0382 mg/ml ; 0.00015 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
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	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.	-5.6 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	0.0
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	2.0 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<0.0
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)	2.37

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 1~30

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

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

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

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

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

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

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

References: [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%.

References: [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 ]

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

References: [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 ]

References: [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 ]

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

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

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

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

References: [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 ]

References: [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 ]

References: [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.

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

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