[ CAS No. 1200-07-3 ]

Name: 1200-07-3|3-(4-Bromophenyl)acrylic acid|98%
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Quality Control of [ 1200-07-3 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 1200-07-3 ]

CAS No. :	1200-07-3	MDL No. :	MFCD00004394
Formula :	C₉H₇BrO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	227.06 g/mol	Pubchem ID :	737158
Synonyms :

Calculated chemistry of of [ 1200-07-3 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.81
TPSA :	37.3 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	2.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.195 mg/ml ; 0.000857 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.261 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.72
Solubility :	0.433 mg/ml ; 0.00191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Safety of [ 1200-07-3 ]

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 [ 1200-07-3 ]

* 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 [ 1200-07-3 ]
Downstream synthetic route of [ 1200-07-3 ]

[ 1200-07-3 ] Synthesis Path-Upstream 1~12

1
[ 1200-07-3 ]
[ 49678-04-8 ]

Reference： [1] Synthetic Communications, 2011, vol. 41, # 2, p. 206 - 218

2
[ 1200-07-3 ]
[ 90562-10-0 ]

Reference： [1] Tetrahedron, 1990, vol. 46, # 20, p. 7247 - 7262

3
[ 141-82-2 ]
[ 1122-91-4 ]
[ 1200-07-3 ]
[ 39773-47-2 ]

Reference： [1] Tetrahedron, 2002, vol. 58, # 37, p. 7449 - 7461

4
[ 141-82-2 ]
[ 1122-91-4 ]
[ 1200-07-3 ]
[ 39773-47-2 ]

Reference： [1] Russian Journal of Organic Chemistry, 2012, vol. 48, # 6, p. 860 - 863

5
[ 1200-07-3 ]
[ 479074-63-0 ]
[ 24250-84-8 ]
[ 62561-74-4 ]

Reference： [1] Journal of Organic Chemistry, 2009, vol. 74, # 23, p. 9152 - 9157

6
[ 1200-07-3 ]
[ 75476-86-7 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 5, p. 1333 - 1336

7
[ 1200-07-3 ]
[ 80793-25-5 ]

Reference： [1] Chinese Chemical Letters, 2016, vol. 27, # 4, p. 555 - 558

8
[ 1200-07-3 ]
[ 80793-25-5 ]

Reference： [1] Chemical Communications, 2011, vol. 47, # 27, p. 7875 - 7877

9
[ 1200-07-3 ]
[ 62129-39-9 ]

Reference： [1] ACS Catalysis, 2015, vol. 5, # 9, p. 5410 - 5413

10
[ 24424-99-5 ]
[ 1200-07-3 ]
[ 4248-19-5 ]
[ 62129-39-9 ]

Reference： [1] ACS Catalysis, 2015, vol. 5, # 9, p. 5410 - 5413

11
[ 1200-07-3 ]
[ 215453-51-3 ]

Reference： [1] Synthetic Communications, 2005, vol. 35, # 5, p. 725 - 730
[2] Journal of Medicinal Chemistry, 2015, vol. 58, # 14, p. 5522 - 5537

12
[ 1200-07-3 ]
[ 223671-15-6 ]

Reference： [1] Synthetic Communications, 2005, vol. 35, # 5, p. 725 - 730
[2] Journal of Medicinal Chemistry, 2015, vol. 58, # 14, p. 5522 - 5537
[3] Journal of the American Chemical Society, 2015, vol. 137, # 33, p. 10464 - 10467

[ 1200-07-3 ] Synthesis Path-Downstream 1~31

1
[ 1200-07-3 ]
4-bromocinnamoyl chloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
100%	With phosgene In water at 20℃; for 4h;	Approach 1: Synthesis of N-cinnamoylanthranilate derivatives from cinnamic acid derivatives General procedure: Cinnamoyl chlorides - Derivatives of cinnamic acid were stirred with oxalyl chloride (5 ml g-1) for up to 4 h. The stirring time differed depending on the dissolution rate of the starting cinnamic acid derivative. For derivatives with 4-NO2 or 4-N(CH3)2 substituents, a drop of dry N,N-DMF was added to catalyze the reaction. The excess reagent was evaporated under reduced pressure. The hydroxy groups in the hydroxycinnamic acid derivatives were acetylated prior to reaction with oxalyl chloride by stirring the derivative (0.0244 mol) in acetic anhydride (5 ml g-1) and pyridine (0.5 ml) at room temperature (rt, ~20 °C) overnight. Cold water (~50 ml) was added to the mixture and stirred for further 5-10 min with cooling in an ice-water bath, and the resulting precipitate of acetoxycinnamic acid was obtained by vacuum filtration, washed with cold water and dried.Methyl N-cinnamoylanthranilates - The cinnamoyl chloride (0.014 mol) was added to a solution of excess methyl anthranilate (0.017 mol) in dry pyridine (10 ml g-1), and the mixture was stirred for an hour at rt. Cold water (250 ml) was added to the reaction mixture and the resulting precipitate was filtered and washed with cold water until free of pyridine, and was recrystallized from hot ethanol. In contrast, methyl N-hydrocinnamoylanthranilate derivatives, with a low melting point, were extracted in diethyl ether (2 × 70 ml), washed with cold water (2 × 50 ml) and the solvent evaporated under reduced pressure.N-Cinnamoylanthranilic acids - The methyl N-cinnamoylanthranilate (0.010 mol) was stirred in a mixture of THF (100 ml) and methanol (20 ml), and LiOH.H2O (0.050 mol) [LiOH dissolved in water 0.2 g per 10 ml] was added to the reaction mixture and stirred at rt overnight. The excess reagent and solvents were evaporated under reduced pressure. The crude product was dissolved in water (~350 ml) and acidified slowly to pH 4 using dilute HCl (1 M) with stirring. The precipitate was obtained by vacuumfiltration, washed with water and dried, and was recrystallized from hot aqueous ethanol (water-ethanol, 1:4). In the case of N-hydroxycinnamoylanthranilate derivatives, water was added to the resulting solution to aid crystallization.α-Methylcinnamic acid - To a mixture of benzaldehyde (5 ml, 0.0492 mol) and propionic anhydride61 (10 ml, 0.0780 mol), anhydrous sodium acetate (2.5 g) was added and heated under reflux for 4 h. Once the mixture has cooled down to rt, cold water (50 ml) was added and alkalized with saturated aqueous sodium carbonate (85 ml). The resulting solid suspension was heated up to dissolve completely, and the unreacted benzaldehyde was extracted in DCM (2 × 25 ml) and the aqueous layer was acidified with concentrated HCl (12 M) with cooling. The pale yellowish white crystals (yield 2.098 g, 26 %) of α-methylcinnamic acid was obtained by vacuum filtration, washed with little cold water (~10 ml) and dried.
72%	With thionyl chloride In dichloromethane at 0 - 20℃; for 3h;
64%	With thionyl chloride at 55℃; for 5h;

	With thionyl chloride In benzene for 3h; Heating;
	With thionyl chloride; N,N-dimethyl-formamide In chloroform for 3.5h; Heating;
	With thionyl chloride for 2h; Heating;
	With oxalyl dichloride In dichloromethane at 25℃;
	With thionyl chloride In benzene Reflux;
	With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 2h;	General procedure for the synthesis of thecinnamamides General procedure: Asolution of the cinnamic acid (5 mmol) and oxalyl chloride (5.5 mmol) in DCM(50 mL) and 2 drops of DMF was stirred at room temperature for 2h, untilevolution of CO2 had ceased.The DCM was removed by rotary evaporation, the residue dissolved in CHCl3(30 mL) and the CHCl3 removed by rotary evaporation to remove anyexcess oxalyl chloride. The residue wasdissolved in DCM (20 mL) and added to a stirred solution of the benzylamine(6.5 mmol) and triethylamine (7 mmol) in DCM (100 mL) at 0 °C. The reaction was stirred at room temperaturefor 1h, washed with 2M aq. HCl (30 mL), water (30 mL) and 2M aq. K2CO3(30 mL) and dried (MgSO4).Removal of the solvent gave a solid which was recrystallised fromEtOAc/petroleum ether.
	With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 2h; Cooling with ice;	General Procedure for the Synthesis of Compounds 2a-m General procedure: To a solution of cinnamic acid (10 mmol) in dichloromethane(30 mL) in an ice bath was added a mixture of oxalyl chloride (1.5 mL, 17.5 mmol) and dimethylformamide (2drops). After the mixture was stirred for 2 h at room temperature, the solvent was removed under reduced pressure to givecinnamoyl chloride which was mixed with 3,4,5-trimethoxyphenol (1.8 g, 10 mmol) and then dissolved in boron trifluoride etherate (10 mL) and heated to reflux for 10 min. After cooling, the mixture was poured into ice water and then the precipitate was filtered and washed with water until free from acid. The resulting precipitate was washed with hexane and then with ether to obtain the corresponding chalcones 1a-m (89-97%) as orange-yellow powders. A mixture of chalcones 1a-m (10 mmol) and iodine (1.0 eq) in DMSO (25 mL) was heated toreflux for 3 h. After cooling, the mixture was poured into icewater. The precipitate was filtered and washed with saturated sodium thiosulfate solution. The residue was chromatographed on a silica gel column with hexane/EtOAc (2 : 1) as the eluent to give pure 2a-m as pale yellow solids. The preparation of 3a-j (Chart 2) were essentially according to our published procedure. 20) All the physicochemical and spectroscopic characteristics of products 2a-j and 3a-j are in agreement with those reported.20)
	With thionyl chloride at 60℃; for 3h;
	With thionyl chloride In dichloromethane at 20℃; for 24h;
	With thionyl chloride; N,N-dimethyl-formamide In dichloromethane at 20℃;
	With thionyl chloride at 60℃; for 3h;
	With oxalyl dichloride In tetrahydrofuran at 60 - 70℃; for 4h;	General procedure for the synthesis of intermediates 6e-6m General procedure: In a double necked round bottom flask (RB flask), 1.94 g(10 mmol) of the compounds 2e-2m obtained in step 1 was takenand dissolved in 30 mL of tetrahydrofuran (THF). 2 mL (20 mmol)of oxalyl chloride was subsequently added to the RB flask usingdropper. The refluxing was performed for 4 h at 60-70 C. The solutionwas dried carefully under reduced pressure using rota vapourand the product obtained was used directly in the next step
	With thionyl chloride at 60℃; for 3h;	General procedure: An 50 mL anhydrous flask was charged withmagnetic stir bar, cinnamic acid (5 mmol, 0.74 g) and SOCl2 (5 mL).After stirring at 60 C for 3 h, the redundant SOCl2 was evaporatedunder reduced pressure and then the liquid was dropwise addedinto another flask containing N-methylaniline (10 mmol, 1.07 g)dissolved in anhydrous CH2Cl2 (20 mL). The mixture was stirredfor 1 h at room temperature. The organic phase was then washedby aqueous HCl and aqueous K2CO3, then dried by anhydrousNa2SO4. After evaporating the CH2Cl2, the N-methyl-N-phenylcinnamamidewas obtained in 97% yield and used in the next stepdirectly.
	With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃;	5.11 General procedure for the preparation of compounds 9a-n General procedure: Oxalyl chloride (2.0mmol) was added drop-wise to a stirred mixture of compounds 8a-n (1.0mmol) and DMF (0.02mmol) in dichloromethane (16mL) in room temperature for 10min, and the mixture was distilled and dissolved in dichloromethane (16mL) immediately. The solution was used for the next step without further purification.
	With thionyl chloride at 75℃; for 2h;	General procedure: Compounds A11-A15, A17, A18, A20-A22, B1-B12, C7-C10 and C13-C20 were preparedaccording to method B in Fig 1 by reaction of the corresponding acyl chloride and thecorresponding alcohol. The general procedure was as follows. The mixture of cinnamic acid orcinnamic acids with substituents on the phenyl ring (0.10 mol) and 30 mL thionyl chloridewas refluxed at 75°C for 2 h. The excess thionyl chloride was removed under reduced pressure.After the residue was dissolved in 10 mL DCM, the corresponding alcohol (10 mmol) wasadded at 0°C. The solution was stirred at 0°C for 1 h, and then washed with water (3 × 30 mL)followed by 5% Na2CO3 aqueous solution, and dried over anhydrous sodium sulfate. After filtration,the solvent was removed under reduced pressure. The residue was purified by silica gelcolumn chromatography ( 40 mm × L 40 cm) to afford the desired product.
	With thionyl chloride for 1h; Reflux; Inert atmosphere; Schlenk technique;
	With phosphorus pentachloride at 20℃; for 0.5h;	3.1 In the first step, 0.05 mol of 4-bromobenzene acrylate and 0.075 mol of phosphorus pentachloride are added to the reaction vessel.Stir the reaction at room temperature for 30 min;
	With oxalyl dichloride In tetrahydrofuran for 6h; Inert atmosphere; Cooling with ice;
	With thionyl chloride Reflux; Schlenk technique;
	With oxalyl dichloride; N,N-dimethyl-formamide at 0 - 20℃; for 1.5h;
	With oxalyl dichloride In N,N-dimethyl-formamide at 0 - 5℃; for 1h;	8.2 In a fume hood, add 81.82g (0.008mol) of VI81.82g (0.008mol) to a pear-shaped bottle, dropwise add 0.25mL of N, N-dimethylformamide (DMF), and cool to 0-5 ° C in an ice bath. Slowly add 2.00 mL (0.021 mol) of oxalyl chloride, and the addition is completed within 10 minutes. After dripping, the ice bath was removed, and the reaction was continued for 1 h until the solution was clear, and no gas was generated in the system. Use a rotary evaporator to evaporate the excess solvent and oxalyl chloride to obtain VII8. Add 16 mL of dichloromethane to dissolve it and seal it for later use.
	With thionyl chloride; N,N-dimethyl-formamide In dichloromethane at 0 - 20℃; for 5h;	5; 8 The synthesis process is as follows: at 0 ° C, SOCl2 (2.4 mmol) and DMF (2 drops) are added to p-bromocinnamic acid (2.0 mmol) in anhydrous DCM (5 mL), and the reaction mixture is stirred at room temperature 5h. After the reaction is completed, the substituted cinnamoyl chloride is obtained by concentration. At 0 ° C, 4-hydroxycoumarin (1.6 mmol) and DIEA (3.2 mmol) were added to dry DCM (5 mL), then p-bromocinnamoyl chloride dissolved in dry DCM (5 mL) was slowly added Into the reaction system. After 30 minutes, the reaction was moved to room temperature and proceeded. Follow the reaction by TLC until the reaction is complete. The reaction was quenched with saturated sodium bicarbonate, then extracted with ethyl acetate, washed with water and saturated sodium chloride, dried over anhydrous Na2SO4, and finally purified by column chromatography. The yield was 61.7%.
	With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 0.2h;

Reference： [1]Chandrabalan, Arundhasa; McPhillie, Martin J.; Morice, Alyn H.; Boa, Andrew N.; Sadofsky, Laura R. [European Journal of Medicinal Chemistry, 2019, vol. 170, p. 141 - 156]
[2]Chang, En-Ming; Lee, Cheng-Tien; Chen, Chun-Yen; Wong, Fung Fuh; Yeh, Mou-Yung [Australian Journal of Chemistry, 2008, vol. 61, # 5, p. 342 - 349]
[3]Location in patent: experimental part Davis, Matthew C.; Groshens, Thomas J. [Synthetic Communications, 2011, vol. 41, # 2, p. 206 - 218]
[4]Sekiya, Tetsuo; Hiranuma, Hidetoshi; Hata, Shunsuke; Mizogami, Susumu; Hanazuka, Mitsuo; Yamada, Shun-ichi [Journal of Medicinal Chemistry, 1983, vol. 26, # 3, p. 411 - 416]
[5]Fujimura, Ken-Ichi; Matsumoto, Junzo; Niwa, Masashi; Kobayashi, Tadayuki; Kawashima, Yoichi; In, Yasuko; Ishida, Toshimasa [Bioorganic and Medicinal Chemistry, 1997, vol. 5, # 8, p. 1675 - 1683]
[6]Pau, Amedeo; Boatto, Gianpiero; Asproni, Battistina; Palomba, Michele; Auzzas, Luciana; Cerri, Riccardo; Palagiano, Francesco; Filippelli, Walter; Falcone, Giuseppe; Motola, Giulia [Il Farmaco, 2000, vol. 55, # 6-7, p. 439 - 447]
[7]Location in patent: experimental part Chang, Sheng; Yin, Shi-Liang; Wang, Jian; Jing, Yong-Kui; Dong, Jin-Hua [Molecules, 2009, vol. 14, # 10, p. 4166 - 4179]
[8]Location in patent: scheme or table Kim, Dong Han; Yun, Chang Hyeon; Kim, Min Hwan; Naveen Kumar, Ch.; Yun, Bo Hee; Shin, Ji-Sun; An, Hyo Jin; Lee, Young Hun; Yun, Yong Don; Rim, Hong-Kun; Yoo, Min-Sang; Lee, Kyung-Tae; Lee, Yong Sup [Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 1, p. 700 - 705]
[9]King, Frank D.; Caddick, Stephen [Tetrahedron, 2013, vol. 69, # 40, p. 8592 - 8601]
[10]Chung, Shu-Ting; Chien, Pei-Yu; Huang, Wen-Hsin; Yao, Chen-Wen; Lee, An-Rong [Chemical and Pharmaceutical Bulletin, 2014, vol. 62, # 5, p. 415 - 421]
[11]Wang, Hongyan; Sun, Bin; Yang, Jun; Wang, Jitao; Mao, Pu; Yang, Liangru; Mai, Wenpeng [Journal of Chemical Research, 2014, vol. 38, # 9, p. 542 - 545]
[12]Zheng, Lewei; Huang, Hongli; Yang, Chao; Xia, Wujiong [Organic Letters, 2015, vol. 17, # 4, p. 1034 - 1037]
[13]Yildirim, Muhammet; C¸elikel, Derya; Evis, Naciye; Knight, David W.; Kariuki, Benson M. [Tetrahedron, 2015, vol. 70, # 35, p. 5674 - 5681]
[14]Mai, Wen-Peng; Sun, Gang-Chun; Wang, Ji-Tao; Song, Ge; Mao, Pu; Yang, Liang-Ru; Yuan, Jin-Wei; Xiao, Yong-Mei; Qu, Ling-Bo [Journal of Organic Chemistry, 2014, vol. 79, # 17, p. 8094 - 8102]
[15]Manral, Apra; Saini, Vikas; Meena, Poonam; Tiwari, Manisha [Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 19, p. 6389 - 6403]
[16]Mai, Wen-Peng; Wang, Ji-Tao; Xiao, Yong-Mei; Mao, Pu; Lu, Kui [Tetrahedron, 2015, vol. 71, # 42, p. 8041 - 8051]
[17]Tu, Yuanbiao; Ouyang, Yiqiang; Xu, Shan; Zhu, Yan; Li, Gen; Sun, Chao; Zheng, Pengwu; Zhu, Wufu [Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 7, p. 1495 - 1503]
[18]Zhou, Kun; Chen, Dongdong; Li, Bin; Zhang, Bingyu; Miao, Fang; Zhou, Le [PLoS ONE, 2017, vol. 12, # 4]
[19]Chen, Xiangning; Gao, Bao; Su, Yijin; Huang, Hanmin [Advanced Synthesis and Catalysis, 2017, vol. 359, # 15, p. 2535 - 2541]
[20]Current Patent Assignee: SHAANXI UNIVERSITY OF SCIENCE AND TECHNOLOGY - CN107382822, 2017, A Location in patent: Paragraph 0055
[21]Fokoue; Marques; Correia; Yamaguchi; Qu; Aires-De-Sousa; Scotti; Lopes; Kato [RSC Advances, 2018, vol. 8, # 38, p. 21407 - 21413]
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[24]Current Patent Assignee: WUHAN UNIVERSITY OF SCIENCE AND TECHNOLOGY - CN110272412, 2019, A Location in patent: Paragraph 0098; 0103
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2
[ 141-82-2 ]
[ 1122-91-4 ]
[ 1200-07-3 ]
[ 39773-47-2 ]

Reference： [1]Tetrahedron,2002,vol. 58,p. 7449 - 7461

3
[ 1200-07-3 ]
[ 75476-86-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1333 - 1336

4
[ 1200-07-3 ]
[ 55394-81-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1333 - 1336

5
[ 1200-07-3 ]
[ 215453-51-3 ]

Reference： [1]Synthetic Communications,2005,vol. 35,p. 725 - 730
[2]Journal of Medicinal Chemistry,2015,vol. 58,p. 5522 - 5537

6
[ 1200-07-3 ]
[ 223671-15-6 ]

Reference： [1]Synthetic Communications,2005,vol. 35,p. 725 - 730
[2]Journal of Medicinal Chemistry,2015,vol. 58,p. 5522 - 5537
[3]Journal of the American Chemical Society,2015,vol. 137,p. 10464 - 10467

7
[ 1200-07-3 ]
[ 90562-10-0 ]

Reference： [1]Tetrahedron,1990,vol. 46,p. 7247 - 7262

8
[ 1200-07-3 ]
[ 479074-63-0 ]
[ 24250-84-8 ]
[ 62561-74-4 ]

Reference： [1]Journal of Organic Chemistry,2009,vol. 74,p. 9152 - 9157

9
[ 1200-07-3 ]
[ 80793-25-5 ]

Reference： [1]Chemical Communications,2011,vol. 47,p. 7875 - 7877

10
[ 1200-07-3 ]
[ 3366-95-8 ]
[ 1326302-63-9 ]

Yield	Reaction Conditions	Operation in experiment
62.1%	With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 50 - 60℃; for 24h;	General procedure: Equimolar amount of <strong>[3366-95-8]secnidazole</strong> (1.0 mmol) and cinnamic acid (1.0 mmol) were dissolved in dichloromethane, DCC (1.5 mmol) and DMAP (0.5 mmol) as catalyst and stirred at 50-60 C for 24 h. The reaction mixture was extracted with ethyl acetate and saturated sodium bicarbonate, respectively. Then, the organic layer was collected and crystallized to get the product (Scheme 1).

Reference： [1]Bioorganic and Medicinal Chemistry,2011,vol. 19,p. 4513 - 4519

11
[ 1200-07-3 ]
[ 402-46-0 ]
[ 1332498-82-4 ]

Yield	Reaction Conditions	Operation in experiment
86%		General procedure: To a round-bottom flask (500 mL) that contained a solution of aryl sulfonamide (6 mmol), 4-dimethyaminopyridine (DMAP, 13 mmol), and 1-[3-(dimethyamino)-propyl]-3-ethylcarbodiimide hydrochloride (EDCI, 13 mmol) in CH2Cl2 (150 mL) was added the synthesized cinnamic acid (6 mmol) at room temperature. The resulting mixture was stirred at room temperature for 12 h, then cooled to 5 C, and acidified to pH 1 with addition of HCl aqueous solution (10%), which was followed by extraction with CH2Cl2/MeOH (9:1, 3 × 100 mL). The combined organic layers were washed with H2O and brine, dried over Na2SO4, and concentrated in vacuo. The residue was subjected to silica gel chromatography or crystallization if necessary to afford the compounds (9a-16e) (Scheme 1).

Reference： [1]Bioorganic and Medicinal Chemistry,2011,vol. 19,p. 4730 - 4738

12
[ 1200-07-3 ]
[ 37073-15-7 ]
[ 1198081-20-7 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In tetrahydrofuran; at 70℃;	General procedure: A mixture of alpha,beta-unsaturated aromatic or aliphatic acid (10 mmol), CH3SO2Bt (10 mmol) and Et3N (15 mmol) were refluxed in dry THF (50 mL) overnight. The solvent was evaporated and the residue was dissolved in CH2Cl2 (100 mL). The organic phase was washed with brine (3 times) and dried over anhydrous Na2SO4. The organic phase was concentrated under vacuum to give a crude product, which could be further purified by recrystallization from a proper solvent.

Reference： [1]Tetrahedron Letters,2011,vol. 52,p. 4906 - 4910

13
[ 141-82-2 ]
[ 1122-91-4 ]
[ 1200-07-3 ]
[ 39773-47-2 ]

Reference： [1]Russian Journal of Organic Chemistry,2012,vol. 48,p. 860 - 863

14
[ 1200-07-3 ]
[ 68-35-9 ]
N-[4-(pyrimidin-2-yl-sulfamoyl)phenyl]4-bromocinnamamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
91%	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane;Reflux;	General procedure: A stirred solution of compound 4-amino-N-(pyrimidin-2-yl)benzenesulfonamide (1 mmol) in CH2Cl2 (50 mL) wastreated with the appropriate substituted cinnamic acid,EDC·HCl (0.15 mmol), HOBt (0.05 mmol) and refluxedovernight. Then purification with recrystallization affordedthe corresponding compound as white powder.

Reference： [1]Letters in Organic Chemistry,2013,vol. 10,p. 374 - 379

15
[ 896464-16-7 ]
[ 1200-07-3 ]
(E)-tert-butyl 2-(3-(4-bromophenyl)acryloyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Example Al: Preparation of tert-butyl (E)-2-(3-(4-bromophenyl)acryloyl)-2,7- diazaspiro[3.5]nonane-7-carboxylate (General Procedure A) [00230] 4-Bromocinnamic acid (1.1 g, 4.86 mmol) was dissolved in 10 mL of DMF and after the addition of EDC (1.1 g, 5.75 mmol) and HOBT (0.9 g, 5.75 mmol), the mixture was stirred at room temperature for 30 minutes. DIPEA (3.8 ml, 22.1 mmol) and tert-butyl 2,7- diazaspiro[3,5]nonane-7-carboxylate (1 g, 4.42 mmol) were added to the resulting mixture and the reaction mixture was stirred for 17 hours at room temperature. When the reaction was determined to be complete by HPLC, the reaction mixture was concentrated under reduced pressure and the resulting solid was dissolved in EtOAc. The solution was washed with saturated aqueous NaHC03, washed with citric acid and dried over Na2S04. The resulting organic layer was concentrated under reduced pressure afforded tert-butyl-(E)-2-(3-(4-bromophenyl)acryloyl)- 2,7-diazaspiro[3.5]nonane-7-carboxylate as a white solid which was used directly into the next step without purification. MS (EI) m/z 436 [(M+H)+].

Reference： [1]Patent: WO2015/48567,2015,A1 .Location in patent: Paragraph 00230

16
[ 1200-07-3 ]
[ 62129-39-9 ]

Reference： [1]ACS Catalysis,2015,vol. 5,p. 5410 - 5413

17
[ 1200-07-3 ]
[ 24250-84-8 ]

Reference： [1]ACS Catalysis,2015,vol. 5,p. 5410 - 5413
[2]Journal of the American Chemical Society,2015,vol. 137,p. 12977 - 12983

18
[ 24424-99-5 ]
[ 1200-07-3 ]
[ 4248-19-5 ]
[ 62129-39-9 ]

Reference： [1]ACS Catalysis,2015,vol. 5,p. 5410 - 5413

19
[ 2589-57-3 ]
[ 1200-07-3 ]
(E)-methyl 4-(4-bromophenyl)-2,2-dimethylbut-3-enoate [ No CAS ]

Reference： [1]Organic Letters,2015,vol. 17,p. 4968 - 4971

20
[ 1200-07-3 ]
[ 6142-65-0 ]

Reference： [1]Organic and Biomolecular Chemistry,2016,vol. 14,p. 2498 - 2503

21
[ 1200-07-3 ]
[ 80793-25-5 ]

Reference： [1]Chinese Chemical Letters,2016,vol. 27,p. 555 - 558

22
[ 1200-07-3 ]
[ 304-20-1 ]
E-3-(4-bromostyryl)[1,2,4]triazolo[3,4-a]phthalazine [ No CAS ]

Reference： [1]ChemMedChem,2016,vol. 11,p. 1078 - 1089

23
[ 39773-47-2 ]
[ 479074-63-0 ]
[ 1200-07-3 ]
[ 24250-84-8 ]

Reference： [1]RSC Advances,2016,vol. 6,p. 56412 - 56420
[2]Advanced Synthesis and Catalysis,2017,vol. 359,p. 1570 - 1576

24
[ 24250-84-8 ]
[ 1200-07-3 ]

Yield	Reaction Conditions	Operation in experiment
	With phenylalanine ammonia lyase from Rhodotorula graminis; In aq. buffer; for 1h;pH 8.8;Enzymatic reaction;	General procedure: Substrate solutions of 4-bromo, 3-bromo, 4-fluoro, 3-fluoro and 3-nitro phenylalanine were made, 20mM substrate in 100mM Tris buffer pH 8.8. The screening was set up in a UV-Star Microplates (96 well, F-bottom, Greiner Bio-one) and each well contained the following: 140muL Tris buffer 100mM, pH 8.8, 10muL of purified enzyme, 50muL phenylalanine solution. Absorbance was measured using a plate reader at 290nm for 1h with intervals of 43s and hits were identified by an increase in the absorbance.

Reference： [1]Tetrahedron,2016,vol. 72,p. 7343 - 7347

25
[ 1200-07-3 ]
[ 24250-84-8 ]

Yield	Reaction Conditions	Operation in experiment
	With phenylalanine ammonia lyase from Rhodotorula graminis; ammonium carbamate; In aq. buffer; at 30℃;pH 9.0;Kinetics;	General procedure: Solutions of the substrates under investigation were made up in 0.5M ammonium carbamate/1M Tris, pH 9.0 and dilutions were made with the following concentrations: 3, 2, 1, 0.5, 0.2, 0.02, 0.002 and 0mM of cinnamic acid. Scopoletin solution - 288.25mg of scopoletin was dissolved in 50mL dH2O to make a stock solution. This stock solution was then diluted 1/5 to create a working solution that had a fluorescence of approximately 30,000 RFU. The screening was set up in a 96-well plate and each well contained the following: 100muL substrate solution, 10muL HRP (1mg/mL in dH2O), 10muL l-AAO (1 in 10 dilution of stock in dH2O), 40muL scopoletin solution, 40muL purified PAL. Kinetic data was measured on a plate reader at 30C. Excitation wavelength 360nm; emission wavelength 480nm; 15s interval.

Reference： [1]Tetrahedron,2016,vol. 72,p. 7343 - 7347
[2]Tetrahedron,2016,vol. 72,p. 7256 - 7262

26
[ 1200-07-3 ]
[ 35661-39-3 ]
[ 71989-26-9 ]
[ 76-05-1 ]
[ 292150-20-0 ]
C₂₃H₃₂BrN₅O₆*C₂HF₃O₂ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 1219 - 1224

27
[ 1122-91-4 ]
[ 479074-63-0 ]
[ 1200-07-3 ]
[ 24250-84-8 ]

Reference： [1]Advanced Synthesis and Catalysis,2017,vol. 359,p. 1570 - 1576

28
[ 1200-07-3 ]
[ 71-91-0 ]
[ 24393-53-1 ]

Yield	Reaction Conditions	Operation in experiment
74%	With urea; at 140℃; for 2h;Green chemistry;	General procedure: A 10-mL test-tube was equipped with magnetic stirring bar and charged with 1 mmol cinnamic acid and 6 mL DES, heated at 140 C in a preheated oil bath for 2 hours, then the mixture was cooled to room temperature, extracted with ethyl acetate (3*15 mL), combined and evaporated under vacuum. Pure product was obtained by silica gel column chromatography with petroleum ether and ethyl acetate. All the compounds, after purification, were weighted and characterized by MS, 1H NMR, 13C NMR, and then compared them with the spectral data of authentic samples.

Reference： [1]Synthetic Communications,2018,vol. 48,p. 68 - 75

29
[ 1200-07-3 ]
[ 55394-81-5 ]

Reference： [1]Journal of the American Chemical Society,2019,vol. 141,p. 16362 - 16373

30
[ 97-77-8 ]
[ 1200-07-3 ]
[ 42174-89-0 ]

Yield	Reaction Conditions	Operation in experiment
58%	In 1,2-dichloro-ethane; at 90 - 100℃;Schlenk technique;	Take 4-bromocinnamic acid 0.5mmol and tetraethylthiuram disulfide 0.55mmolMake a mixture in 0.5 1ml of dichloroethane,Place the mixture in a 5ml Schlenk tube,Put it in an oil bath at 90 100 , after 36 48h reaction,Cool to room temperature to obtain the reaction solution;(2) The reaction solution obtained in step (1) is directly concentrated to obtain a concentrate,The concentrate was made with ethyl acetate / petroleum ether = 2/1 (v / v) as the developing agent,TLC separation was performed to obtain 82.0 mg of the target product.

Reference： [1]European Journal of Organic Chemistry,2020,vol. 2020,p. 198 - 208
[2]Patent: CN111018735,2020,A .Location in patent: Paragraph 0225-0231

31
[ 1200-07-3 ]
[ 14091-15-7 ]

Reference： [1]ChemCatChem,2020,vol. 12,p. 995 - 998

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[ CAS No. 1200-07-3 ]

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[ 1200-07-3 ] Synthesis Path-Upstream 1~12

[ 1200-07-3 ] Synthesis Path-Downstream 1~31

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Bromides

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[ 1200-07-3 ]