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[ CAS No. 1112208-82-8 ] {[proInfo.proName]}

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2D 3D

Chemical Structure| 1112208-82-8

Chemical Structure| 1112208-82-8

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Quality Control of [ 1112208-82-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 1112208-82-8 ]

CAS No. :	1112208-82-8	MDL No. :	MFCD11867877
Formula :	C₁₃H₁₆BFO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WHYMLQVABFAGEK-UHFFFAOYSA-N
M.W :	250.07	Pubchem ID :	46738018
Synonyms :

Calculated chemistry of [ 1112208-82-8 ]

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.26
TPSA :	35.53 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.217 mg/ml ; 0.000869 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.345 mg/ml ; 0.00138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.0147 mg/ml ; 0.0000589 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.95

Safety of [ 1112208-82-8 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1112208-82-8 ]

* 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.

Downstream synthetic route of [ 1112208-82-8 ]

[ 1112208-82-8 ] Synthesis Path-Downstream 1~21

1
[ 76-09-5 ]
[ 352534-79-3 ]
[ 1112208-82-8 ]

Yield	Reaction Conditions	Operation in experiment
	With magnesium sulfate In methanol at 20℃; for 6h;	General procedure: To a mixture of a4-formylbenzenboronic acid (1a, 375 mg, 2.50 mmol), pinacol (355 mg, 3.00 mmol) and anhydrous magnesium sulfate (625 mg, 5.00 mmol), methanol was added (12.50 mL). The mixture was stirred at room temperature for 6 h. After the reaction was completed, the crude solution was filtered, and then sodium borohydride (47 mg, 1.25 mmol) was added to the filtrate. Afterwards, the reaction mixture was stirred for an additional 5 h. Once the reaction was completed, the reaction mixture was filtered and the filtrate was concentrated in vacuo to give the desired product 2a as a white solid (m.p. 75-77 °C) in88% yield (513 mg). 1H-NMR (CD3OD-d4) δ ppm 7.71 (d, J = 8.0 Hz, 2H), 7.35 (d, J = 7.8 Hz, 2H),4.62 (s, 2H), 1.34 (s, 12H); 13C-NMR (CD3OD-d4) δ ppm 146.23, 135.93, 127.26, 85.19, 65.24, 25.34;11B-NMR (CDCl3) δ ppm 34.82.

Reference： [1]Chung, Sheng-Hsuan; Lin, Ting-Ju; Hu, Qian-Yu; Tsai, Chia-Hua; Pan, Po-Shen [Molecules, 2013, vol. 18, # 10, p. 12346 - 12367]

2
[ 1112208-82-8 ]
[ 1544673-52-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: sodium tetrahydroborate / 5 h / 20 °C 2: N-ethyl-N,N-diisopropylamine / dichloromethane / 3 h / 0 °C / Inert atmosphere 3: potassium carbonate / N,N-dimethyl-formamide / 72 h / 20 °C

Reference： [1]Chung, Sheng-Hsuan; Lin, Ting-Ju; Hu, Qian-Yu; Tsai, Chia-Hua; Pan, Po-Shen [Molecules, 2013, vol. 18, # 10, p. 12346 - 12367]

3
[ 1112208-82-8 ]
[ 1544673-68-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: sodium tetrahydroborate / 5 h / 20 °C 2: N-ethyl-N,N-diisopropylamine / dichloromethane / 3 h / 0 °C / Inert atmosphere 3: potassium carbonate / N,N-dimethyl-formamide / 72 h / 20 °C 4: hydrazine hydrate / tetrahydrofuran / 12 h / Reflux

Reference： [1]Chung, Sheng-Hsuan; Lin, Ting-Ju; Hu, Qian-Yu; Tsai, Chia-Hua; Pan, Po-Shen [Molecules, 2013, vol. 18, # 10, p. 12346 - 12367]

4
[ 1112208-82-8 ]
[ 1544673-92-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1.1: sodium tetrahydroborate / 5 h / 20 °C 2.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 3 h / 0 °C / Inert atmosphere 3.1: potassium carbonate / N,N-dimethyl-formamide / 72 h / 20 °C 4.1: hydrazine hydrate / tetrahydrofuran / 12 h / Reflux 5.1: methanol / 2 h / 50 °C / Microwave irradiation 5.2: 2 h / 50 °C / Microwave irradiation

Reference： [1]Chung, Sheng-Hsuan; Lin, Ting-Ju; Hu, Qian-Yu; Tsai, Chia-Hua; Pan, Po-Shen [Molecules, 2013, vol. 18, # 10, p. 12346 - 12367]

5
[ 1112208-82-8 ]
[ 1544674-02-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 6 steps 1.1: sodium tetrahydroborate / 5 h / 20 °C 2.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 3 h / 0 °C / Inert atmosphere 3.1: potassium carbonate / N,N-dimethyl-formamide / 72 h / 20 °C 4.1: hydrazine hydrate / tetrahydrofuran / 12 h / Reflux 5.1: methanol / 2 h / 50 °C / Microwave irradiation 5.2: 2 h / 50 °C / Microwave irradiation 6.1: potassium hydrogen bifluoride / methanol; water / 6 h / 20 °C 6.2: 5 h / 20 °C

Reference： [1]Chung, Sheng-Hsuan; Lin, Ting-Ju; Hu, Qian-Yu; Tsai, Chia-Hua; Pan, Po-Shen [Molecules, 2013, vol. 18, # 10, p. 12346 - 12367]

6
[ 1112208-82-8 ]
[ 1333264-06-4 ]

Yield	Reaction Conditions	Operation in experiment
435 mg	With sodium tetrahydroborate at 20℃; for 5h;	[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol (2a). General procedure: To a mixture of a4-formylbenzenboronic acid (1a, 375 mg, 2.50 mmol), pinacol (355 mg, 3.00 mmol) and anhydrous magnesium sulfate (625 mg, 5.00 mmol), methanol was added (12.50 mL). The mixture was stirred at room temperature for 6 h. After the reaction was completed, the crude solution was filtered, and then sodium borohydride (47 mg, 1.25 mmol) was added to the filtrate. Afterwards, the reaction mixture was stirred for an additional 5 h. Once the reaction was completed, the reaction mixture was filtered and the filtrate was concentrated in vacuo to give the desired product 2a as a white solid (m.p. 75-77 °C) in88% yield (513 mg). 1H-NMR (CD3OD-d4) δ ppm 7.71 (d, J = 8.0 Hz, 2H), 7.35 (d, J = 7.8 Hz, 2H),4.62 (s, 2H), 1.34 (s, 12H); 13C-NMR (CD3OD-d4) δ ppm 146.23, 135.93, 127.26, 85.19, 65.24, 25.34;11B-NMR (CDCl3) δ ppm 34.82.

Reference： [1]Chung, Sheng-Hsuan; Lin, Ting-Ju; Hu, Qian-Yu; Tsai, Chia-Hua; Pan, Po-Shen [Molecules, 2013, vol. 18, # 10, p. 12346 - 12367]

7
[ 1112208-82-8 ]
C₁₄H₂₀BFO₅S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: sodium tetrahydroborate / 5 h / 20 °C 2: N-ethyl-N,N-diisopropylamine / dichloromethane / 3 h / 0 °C / Inert atmosphere

Reference： [1]Chung, Sheng-Hsuan; Lin, Ting-Ju; Hu, Qian-Yu; Tsai, Chia-Hua; Pan, Po-Shen [Molecules, 2013, vol. 18, # 10, p. 12346 - 12367]

8
N-tert-butyl-1-(4-fluorophenyl)methanimine [ No CAS ]
[ 73183-34-3 ]
[ 25015-63-8 ]
[ 1112208-82-8 ]

Yield	Reaction Conditions	Operation in experiment
80%	With (1,5-cyclooctadiene)(methoxy)iridium(I) dimer; 3,4,7,8-Tetramethyl-o-phenanthrolin In tetrahydrofuran at 90℃; for 12h; Glovebox;

Reference： [1]Bisht, Ranjana; Chattopadhyay, Buddhadeb [Journal of the American Chemical Society, 2016, vol. 138, # 1, p. 84 - 87]

9
[ 459-57-4 ]
[ 1112208-82-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: dichloromethane / 4 h / 20 °C 2: (1,5-cyclooctadiene)(methoxy)iridium(I) dimer; 3,4,7,8-Tetramethyl-o-phenanthrolin / tetrahydrofuran / 12 h / 90 °C / Glovebox

Reference： [1]Bisht, Ranjana; Chattopadhyay, Buddhadeb [Journal of the American Chemical Society, 2016, vol. 138, # 1, p. 84 - 87]

10
[ 867256-77-7 ]
[ 7188-38-7 ]
[ 1112208-82-8 ]
[ 214360-73-3 ]
N-(2-(tert-butylamino)-1-(4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-2-oxoethyl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
72%	Stage #1: 2-fluoro-5-formylphenylboronic acid pinacol ester; 4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)aniline In methanol at 60℃; for 1h; Microwave irradiation; Stage #2: 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid; tert-butylisonitrile In methanol at 60℃; for 2h; Microwave irradiation;	General procedure for synthesis of multiple boron-containing Ugi analogs General procedure: N-(2-(tert-Butylamino)-2-oxo-1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)benzamide (1) A 10-mL glass tube containing 4-aminophenylboronic acid pinacol ester (300 mg, 1.37 mmol), 4-formylphenylboronic acid pinacol ester (256 mg, 1.09 mmol), and 2.7 mL methanol was first stirred for 60 min under microwave irradiation (50 °C, 150 W). Then, 4-carboxyphenylboronic acid pinacol ester (374 mg, 1.51 mmol) and tert-butyl isocyanide (0.2 mL, 1.37 mmol) were added to the reaction mixture. Microwave irradiation was applied again for an additional 120 min (50 °C, 150 W) under medium-speed magnetic stirring, and the reaction mixture was concentrated and redissolved in ethylacetate. The crude solution was then washed with 1 M HCl(aq) and NaHCO3(aq), respectively. The organic solution was collected and dried over MgSO4 and concentratedin vacuo. The resulting crude material was purified by flash chromatography with ethyl acetate:n-hexane = 3:7 to afford the desired product in 85 %yield (708.19 mg).

Reference： [1]Chen, Yi-Wei; Liao, Pei-Chun; Zhang, Yu-Xuan; Yeh, Shang-Yi; Wu, Yu-Hsuan; Qiu, Shuo-Bei; Tsai, Pei-Ni; Xin, Zhuo; Ting, Yen-Yu; Chen, Hsien-Chi; Cheung, Siu-Fung; Hsu, Chen-Yun; Lien, Wan-Hsing; Pan, Po-Shen [Research on Chemical Intermediates, 2019, vol. 45, # 1, p. 103 - 118]

11
[ 7188-38-7 ]
[ 1112208-82-8 ]
[ 180516-87-4 ]
[ 214360-73-3 ]
N-(2-(tert-butylamino)-1-(4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-2-oxoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
61%	Stage #1: 2-fluoro-5-formylphenylboronic acid pinacol ester; 4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)aniline In methanol at 60℃; for 1h; Microwave irradiation; Stage #2: tert-butylisonitrile; 4-carboxyphenylboronic acid pinacol ester In methanol at 60℃; for 2h; Microwave irradiation;	General procedure for synthesis of multiple boron-containing Ugi analogs General procedure: N-(2-(tert-Butylamino)-2-oxo-1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)benzamide (1) A 10-mL glass tube containing 4-aminophenylboronic acid pinacol ester (300 mg, 1.37 mmol), 4-formylphenylboronic acid pinacol ester (256 mg, 1.09 mmol), and 2.7 mL methanol was first stirred for 60 min under microwave irradiation (50 °C, 150 W). Then, 4-carboxyphenylboronic acid pinacol ester (374 mg, 1.51 mmol) and tert-butyl isocyanide (0.2 mL, 1.37 mmol) were added to the reaction mixture. Microwave irradiation was applied again for an additional 120 min (50 °C, 150 W) under medium-speed magnetic stirring, and the reaction mixture was concentrated and redissolved in ethylacetate. The crude solution was then washed with 1 M HCl(aq) and NaHCO3(aq), respectively. The organic solution was collected and dried over MgSO4 and concentratedin vacuo. The resulting crude material was purified by flash chromatography with ethyl acetate:n-hexane = 3:7 to afford the desired product in 85 %yield (708.19 mg).

Reference： [1]Chen, Yi-Wei; Liao, Pei-Chun; Zhang, Yu-Xuan; Yeh, Shang-Yi; Wu, Yu-Hsuan; Qiu, Shuo-Bei; Tsai, Pei-Ni; Xin, Zhuo; Ting, Yen-Yu; Chen, Hsien-Chi; Cheung, Siu-Fung; Hsu, Chen-Yun; Lien, Wan-Hsing; Pan, Po-Shen [Research on Chemical Intermediates, 2019, vol. 45, # 1, p. 103 - 118]

12
[ 269409-73-6 ]
[ 119072-55-8 ]
[ 1112208-82-8 ]
[ 214360-73-3 ]
N-(2-(tert-butylamino)-1-(4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-2-oxoethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
78%		General procedure: N-(2-(tert-Butylamino)-2-oxo-1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)benzamide (1) A 10-mL glass tube containing 4-aminophenylboronic acid pinacol ester (300 mg, 1.37 mmol), 4-formylphenylboronic acid pinacol ester (256 mg, 1.09 mmol), and 2.7 mL methanol was first stirred for 60 min under microwave irradiation (50 C, 150 W). Then, 4-carboxyphenylboronic acid pinacol ester (374 mg, 1.51 mmol) and tert-butyl isocyanide (0.2 mL, 1.37 mmol) were added to the reaction mixture. Microwave irradiation was applied again for an additional 120 min (50 C, 150 W) under medium-speed magnetic stirring, and the reaction mixture was concentrated and redissolved in ethylacetate. The crude solution was then washed with 1 M HCl(aq) and NaHCO3(aq), respectively. The organic solution was collected and dried over MgSO4 and concentratedin vacuo. The resulting crude material was purified by flash chromatography with ethyl acetate:n-hexane = 3:7 to afford the desired product in 85 %yield (708.19 mg).

Reference： [1]Research on Chemical Intermediates,2019,vol. 45,p. 103 - 118

13
[ 1112208-82-8 ]
C₃₇H₂₃N₃O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / 1,4-dioxane; water / 12 h / 100 °C / Inert atmosphere 2: caesium carbonate / N,N-dimethyl-formamide / 5 h / 140 °C

Reference： [1]Current Patent Assignee: TCL TECHNOLOGY GROUP CORPORATION - CN112724125, 2021, A

14
[ 1112208-82-8 ]
C₅₁H₃₂N₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / 1,4-dioxane; water / 12 h / 100 °C / Inert atmosphere 2: caesium carbonate / N,N-dimethyl-formamide / 5 h / 140 °C 3: caesium carbonate / N,N-dimethyl-formamide / 12 h / 120 °C

Reference： [1]Current Patent Assignee: TCL TECHNOLOGY GROUP CORPORATION - CN112724125, 2021, A

15
[ 29874-83-7 ]
[ 1112208-82-8 ]
C₂₁H₁₃FN₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate In 1,4-dioxane; water at 100℃; for 12h; Inert atmosphere;	1 Synthesis of Intermediate 1-3: Dissolve Intermediate 1-1 (20.0g), Intermediate 1-2 (19.2g), Pd(PPh3)4 (tetrakis (triphenylphosphine)palladium, 1.9g) in 400ml 1,4-dioxane/H2O (8:1) mixed solvent, and add potassium carbonate (22.2g). React at 100°C for 12h under a nitrogen atmosphere. After cooling, it was washed with water, extracted with dichloromethane, and recrystallized after column chromatography to obtain Intermediate 1-3.

Reference： [1]Current Patent Assignee: TCL TECHNOLOGY GROUP CORPORATION - CN112724125, 2021, A Location in patent: Paragraph 0194-0196

16
[ 77771-02-9 ]
[ 73183-34-3 ]
[ 1112208-82-8 ]

Yield	Reaction Conditions	Operation in experiment
90.2%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In toluene at 80℃; Inert atmosphere;	10 Synthesis of compound 10-c To a solution of 3-bromo-4-fluorobenzaldehyde (1.0 g, 4.93 mmol) and bis(pinacolato)diboron (1.5 g, 5.91 mmol) in toluene (30 mL) were added [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium (426 mg, 0.493 mmol) and potassium acetate (1.452 g, 14.79 mmol), and the reaction mixture was stirred overnight at 80 °C under nitrogen protection. The reaction was concentrated under reduced pressure, and the residue was purified through silica gel column chromatography (petroleum ether : ethyl acetate = 50 : 1 to 10 : 1) to obtain 10-c (1.1 g, yield: 90.2%). 1H NMR (500 MHz, CDCl3): δ 10.00 (s, 1H), 8.32-8.31 (m, 1H), 8.04-8.01 (m, 1H), 7.22-7.19 (t, J = 9.0 Hz, 1H), 1.40 (s, 12H).

Reference： [1]Current Patent Assignee: SHANGHAI MAXINOVEL PHARMACEUTICALS - EP3875458, 2021, A1 Location in patent: Paragraph 0198-0200

17
[ 1112208-82-8 ]
[ 69321-60-4 ]
C₁₄H₁₀BrFO [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
46.5%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate In 1,4-dioxane; water at 80℃; Inert atmosphere;	10 Synthesis of compound 10-b To a mixed solution of 10-c (1.11 g, 4.439 mmol) and 2,6-dibromotoluene (1.664 g, 6.658 mmol) in 1,4-dioxane (30 mL) and water (1.5 mL) were added [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium (384 mg, 0.444 mmol) and sodium carbonate (1.177 g, 11.1 mmol), the reaction mixture was heated to 80 °C and reacted overnight with stirring under nitrogen protection. The reaction was concentrated under reduced pressure, and the residue was purified through silica gel column chromatography (petroleum ether : ethyl acetate = 50 : 1 to 10 : 1) to obtain target compound 10-b (605 mg, yield: 46.5%). (0202) 1H NMR (500 MHz, CDCl3): δ 9.94 (s, 1H), 7.89-7.85 (m, 1H), 7.74-7.73 (m, 1H), 7.58-7.56 (dd, J = 2.0 Hz, J = 7.5 Hz, 1H), 7.26-7.23 (t, J = 9.0 Hz, 1H), 7.11-7.05 (m, 2H), 2.18 (s, 3H).

Reference： [1]Current Patent Assignee: SHANGHAI MAXINOVEL PHARMACEUTICALS - EP3875458, 2021, A1 Location in patent: Paragraph 0198; 0201-0202

18
[ 1112208-82-8 ]
C₃₁H₂₂F₄O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate / 1,4-dioxane; water / 80 °C / Inert atmosphere 2: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; cesium fluoride / 1,2-dimethoxyethane / 80 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: SHANGHAI MAXINOVEL PHARMACEUTICALS - EP3875458, 2021, A1

19
[ 1112208-82-8 ]
2-([(3-(E)-2-{3-[3-(5-[(2-hydroxyethyl)amino]methyl}-2-fluoro-phenyl)-2-methylphenyl]-2-methylphenyl}ethenyl)-4-(trifluoromethyl)phenyl]methyl}amino)-1-ethanol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate / 1,4-dioxane; water / 80 °C / Inert atmosphere 2: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; cesium fluoride / 1,2-dimethoxyethane / 80 °C / Inert atmosphere 3: acetic acid / methanol; dichloromethane / 1 h

Reference： [1]Current Patent Assignee: SHANGHAI MAXINOVEL PHARMACEUTICALS - EP3875458, 2021, A1

20
[ 1112208-82-8 ]
(2S)-2-[([3-[(E)-2-(3-{3-[5-({ [ (1S)-1-carboxyl-2-hydroxy-1-methylethyl] amino} methyl)-2-fluorophenyl]-2-methylphenyl}-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl)amino]-3-hydroxy-2-methylpropanoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate / 1,4-dioxane; water / 80 °C / Inert atmosphere 2: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; cesium fluoride / 1,2-dimethoxyethane / 80 °C / Inert atmosphere 3: methanol; water; sodium hydroxide

Reference： [1]Current Patent Assignee: SHANGHAI MAXINOVEL PHARMACEUTICALS - EP3875458, 2021, A1

21
[ 1112208-82-8 ]
2-(3-(isocyanomethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane [ No CAS ]
[ 180516-87-4 ]
[ 214360-73-3 ]
N-(1-(4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-2-oxo-2-((3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)amino)ethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
84%	Stage #1: 2-fluoro-5-formylphenylboronic acid pinacol ester; 2-(4-Aminophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane In 2,2,2-trifluoroethanol at 65℃; for 0.25h; Microwave irradiation; Stage #2: 2-(3-(isocyanomethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzoic acid In 2,2,2-trifluoroethanol at 65℃; for 2h; Microwave irradiation;

Reference： [1]Ai, Guan-Lin; Chen, Jen-Kun; Chen, Pin-Rui; Chen, Yi-Wei; Pan, Kuan-Lin; Pan, Po-Shen; Qiu, Shuo-Bei; Xiao, Jing-Han [European Journal of Organic Chemistry, 2022]

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Precautionary Statements-General
Code	Phrase
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Code	Phrase
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Code	Phrase
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H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
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H316	Causes mild skin irritation
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H320	Causes eye irritation
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H332	Harmful if inhaled
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H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
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