721960-43-6|4-Amino-3-chlorophenylboronic Acid Pinacol Ester| Ambeed

Structure of 721960-43-6

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Quality Control of [ 721960-43-6 ] Purity: 98% SDS Specification

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Product Details of [ 721960-43-6 ]

CAS No. :	721960-43-6
Formula :	C₁₂H₁₇BClNO₂
M.W :	253.53
SMILES Code :	NC1=CC=C(B2OC(C)(C)C(C)(C)O2)C=C1Cl
MDL No. :	MFCD09998359
InChI Key :	BEXOYZKPTUJSCZ-UHFFFAOYSA-N
Pubchem ID :	44118796

Safety of [ 721960-43-6 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 721960-43-6 ] Show Less

Physicochemical Properties

Num. heavy atoms	17
Num. arom. heavy atoms	6
Fraction Csp3	0.5
Num. rotatable bonds	1
Num. H-bond acceptors	2.0
Num. H-bond donors	1.0
Molar Refractivity	72.33
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	44.48 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	0.0
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	2.86
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.23
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.	1.67
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	1.75
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.7

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.41
Solubility	0.0989 mg/ml ; 0.00039 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.	-3.45
Solubility	0.0893 mg/ml ; 0.000352 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	-4.26
Solubility	0.014 mg/ml ; 0.0000552 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately 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	Yes
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	No
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	No
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	Yes
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.82 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)	2.76

Application In Synthesis of [ 721960-43-6 ]

* 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 [ 721960-43-6 ]

[ 721960-43-6 ] Synthesis Path-Downstream 1~35

1
[ 38762-41-3 ]
[ 25015-63-8 ]
[ 721960-43-6 ]

Yield	Reaction Conditions	Operation in experiment
50%		A. To a solution of 4-bromo-2-chloro-phenylamine (4.2 g, 20 MMOL), in dioxane (80 mL) was added triethylamine (10 mL, 72 MMOL). The pale yellow solution was sparged with nitrogen. During the nitrogen sparge, 4,4, 5, 5-tetramethyl- [1,3, 2] DIOXABOROLANE (8.5 mL, 59 MMOL) was added dropwise over 10 minutes. After 20 minutes the nitrogen sparge was discontinued and dichloro [1,1'- bis (diphenylphosphino) ferrocene) PALLADIUM (II) DICHLOROMETHANE adduct (603 mg, 0.74 MMOL) was added. The reaction was then heated to 100C in a temperature controlled heating mantle. After stirring for 20 hours at 100C, HPLC analysis of the reaction showed clean conversion to a product. The reaction was allowed to cool to ambient temperature and diluted with ET20 (250 mL) and H20 (100 ML). The resulting brown biphasic suspension was filtered to remove some solids that had formed. The layers were separated, and the aqueous layer was extracted with ET20 (3 x 50 mL). The combined organic layers were washed with brine (100 mL), dried over NA2SO4, then filtered and concentrated under reduced pressure to afford a brown oil, which partially solidified after standing at ambient temperature. This crude product was purified by silica gel column chromatography eluting with a gradient from 0% to 20% ethyl acetate /hexane on silica. The product peak was collected to afford 2-CHLORO-4- (4, 4,5, 5- tetramethyl- [1, 3,2] DIOXABOROLAN-2-YL)-PHENYLAMINE (2.6 g, 50% yield) as an off-white SOLID. 1H-NMR (400 MHz, CDCI3) : 5 7.69 (1H, d, J = 1.3 Hz), 7.49 (1H, dd, J = 8.1, 1.3 Hz), 6.72 (1H, d, J = 8.1 Hz), 4.25 (2H, br s), 1.31 (12H, s).

References: [1]Patent: WO2004/58717,2004,A1 .Location in patent: Page 80.

2
[ 721960-43-6 ]
[ 41841-16-1 ]
[ 871476-59-4 ]

Yield	Reaction Conditions	Operation in experiment
48%		g) Compound 1.8; To a solution of methyl (4-bromophenyl) acetate (obtained from the corresponding acid (267.5 mg, 1.2 mmol) upon treatment with excess diazomethane) in 1,4-dioxane (5 mL) were added intermediate 1.7 (315 mg, 1.20 mmol) and K3P04 (792 mg, 3.73 mmol). After degassing the reaction mixture for 45 min, PdCl2 (dppf) mg, 0.19 mmol) and dppf (136 mg, 0.06 mmol) were added and the mixture was heated at 100C for 3 h. After cooling to room temperature the reaction mixture was diluted with EtOAc, washed successively with water and brine, dried (MgS04), filtered and concentrated under reduced pressure. The crude product was purified by flash chromatography using hexane/EtOAc (80/20) to give compound 1.8 (164 mg, 48% yield)

References: [1]Patent: WO2005/118575,2005,A1 .Location in patent: Page/Page column 81.

3
[ 38762-41-3 ]
[ 73183-34-3 ]
[ 721960-43-6 ]

Yield	Reaction Conditions	Operation in experiment
63%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 100℃; for 6h;	Synthesis of 2-chloro-4-(4,4, 5,5-tetramethyl- 1,3 ,2-dioxaborolan-2-yl)aniline (22):A mixture of 4-bromo-2-chloroaniline (5 g, 24.4 mmol), 4,4,4?,4?,5,5,5?,5?-octamethyl-2,2?- bi(1,3,2-dioxaborolane) (6.8 g, 26.8 mmol), Pd(dppf)C12 (1.8 g, 2.4 mmol) and KOAc (4.8 g, 48.8 mmol) in dioxane (80 mL) was degassed and heated at 100C for 6 h. After cooling down to room temperature, the reaction mixture was filtered. The filtrate was concentrated under reduced pressure and purified by silica gel chromatography (0-25% EtOAc/petroleum ether) to give 4.7 g of 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline 22 as yellow solid (63% yield). LCMS: m/z 254.1 [M+H], , tR= 2.02 min
63%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 100℃; for 6h;	A mixture of 4-bromo-2-chloroaniline (5 g, 24.4 mmol), 4,4,4',4',5,5,5',5'-octamethyl-2,2'- bi(l,3,2-dioxaborolane) (6.8 g, 26.8 mmol), Pd(dppf)Cl2 (1.8 g, 2.4 mmol) and KOAc (4.8 g, 48.8 mmol) in dioxane (80 mL) was degassed and heated at 100 C for 6 h. After cooling to room temperature the reaction mixture was filtered. The filtrate was concentrated under reduced pressure and purified by silica gel chromatography (0-25% EtO Ac/petroleum ether) to give 4.7 g of 2-chloro-4-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)aniline (30) (63% yield). LCMS: m/z 254.1 [M+H]+tR= 2.02 min
60%	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate; In 1,4-dioxane; water; at 80℃;	Compound 12-2 (0403) A solution of 12-1 (12.3 g, 0.06 mmol), Bis(pinacolato)diboron (18.3 g, 0.072 mol), KOAc (11.75 g, 0.12 mmol) and Pd(dppf)2Cl2DCM (2.0 g, 2.45 mmol) in dioxane/H2O (v/v=9/1, 100 mL) was stirred at 80 C. overnight. TLC showed that the reaction was complete. The mixture was evaporated to afford a brown oil. Water (60 mL) was added and the mixture was extracted with ethyl acetate (60 mL×3). The combined organic layers were dried over MgSO4, filtered, concentrated and purified by silica gel column chromatography (PE:EA=10:1) to afford 12-2 as a yellow solid (9.1 g, 60%).

44%		f) Compound 1.7; A solution of 4-bromo-2-chloroaniline (4.00 g, 19.37 mmol), bis(pinacolato)diboron (5.90 g, 23.2 mmol) and KOAc (12.3 g, 58.1 mmol) in DMSO (100 mL) was deoxygenated by bubbling nitrogen through it for 45 min. PdCl2 (dppf) g, 1.94 mmol) and dppf (1.07 g, 1.94 mmol) were then added and the mixture was heated at 100C for 4 h. After cooling to room temperature the reaction mixture was diluted with EtOAc, washed successively with water and brine, dried (MgS04), filtered and concentrated under reduced pressure. The crude product was purified twice by flash chromatography using CH2Cl2 to give intermediate 1.7 (2.15 g, 44% yield) as a white solid.
	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; for 18h;Reflux; Inert atmosphere;	Step 7: Synthesis of 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (28) A mixture of compound 4-bromo-2-chloroaniline 27 (28 g, 0.135 mol), 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(1,3,2-dioxaborolane) (44.76 g, 0.176 mol), KOAc (16.66 g, 0.17 mol) and Pd(dppf)Cl2 (5.4 g) was refluxed in 300 mL of dry dioxane under N2 for 18 h. This mixture was filtered and the filtrate was diluted with water (500 mL) and extracted with EtOAc (3*200 mL). The organic layers were dried over anhydrous Na2SO4, filtered and concentrated to afford 50 g of crude 28, which was used directly in the next step. LCMS m/z 254 (M+H)+

References: [1]Patent: WO2017/31213,2017,A1 .Location in patent: Paragraph 00330.
[2]Patent: WO2017/117447,2017,A1 .Location in patent: Paragraph 00274.
[3]Patent: US9138427,2015,B2 .Location in patent: Page/Page column 290.
[4]Patent: WO2005/118575,2005,A1 .Location in patent: Page/Page column 80-81.
[5]Patent: US2013/116263,2013,A1 .Location in patent: Paragraph 0663.

Yield	Reaction Conditions	Operation in experiment
3.14 g	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate; In dimethyl sulfoxide; at 85℃; for 4.5h;Inert atmosphere;	General procedure: 2.1: 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline 5.0 g (21.1 mmol) of 2-fluoro-4-iodoaniline and 5.89 g (23.2 mmol) of bis(pinacolato)diborane are dissolved in 130 ml of DMSO. 6.21 g (63.3 mmol) of potassium actetate are added and argon is bubbled through for 10 min. 1.21 g (1.50 mmol) of [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II), complexed with dichloromethane (1:1), is added and the mixture is heated at 85 C. for 4.5 hours, under argon, and then cooled and diluted with 500 ml of water. The mixture is extracted with ethyl acetate (3*200 ml), the organic phases are washed with water, dried over Na2SO4 and then evaporated to dryness. The crude product is purified by chromatography on silica (eluent: cyclohexane/ethyl acetate 90/10). 3.73 g of product are obtained in the form of a white powder. Yield=75%. Melting point: 112 C. 1H NMR (400 MHz; CDCl3): delta (ppm): 1.2 (s; 12H); 3.8 (br s; 2H); 6.55 (t; 1H; 7 Hz); 7.25-7.35 (m; 2H).

5
[ 721960-43-6 ]
[ 1276129-91-9 ]

References: [1]Patent: US2011/70190,2011,A1 .

6
[ 721960-43-6 ]
[ 1276129-61-3 ]

References: [1]Patent: US2011/70190,2011,A1 .

7
[ 721960-43-6 ]
[ 1276129-46-4 ]
[ 1276129-50-0 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In water; N,N-dimethyl-formamide; at 100℃;	To a slurry of 34 (500 mg, 0.85 mmol), <strong>[721960-43-6]4-amino-3-chlorophenylboronic acid pinacol ester</strong> (465 mg, 1.84 mmol) and Pd(PPh3)4 (250 mg) in DMF (5 mL) was added aq. sat'd. Na2CO3 (3.5 mL). The reaction mixture was stirred at 100 C. until the starting material was consumed. The reaction mixture was cooled to RT then quenched H2O. The resulting precipitate was filtered then sequentially washed with hexanes/EtOAc and hexanes/DCM to yield 417 mg of 6-(4-amino-3-chloro-phenyl)-1-(4-chloro-benzyl)-1H-thieno[3,2-d]pyrimidin-4-one (40): MS calcd for C19H13Cl2N3OS [M+H]+ 402. Found, 402.

References: [1]Patent: US2011/70190,2011,A1 .Location in patent: Page/Page column 29.

8
[ 721960-43-6 ]
[ 92525-10-5 ]
[ 1400287-22-0 ]

Yield	Reaction Conditions	Operation in experiment
73%	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; at 135℃; for 1h;Microwave irradiation;	Preparation 85: 2-Chloro-4-(1 -methyl-1 H-pyrazol-3-yl)anilineMethod C; [00255] Tetrakis(triphenylphosphine)palladium (0.046g, 0.039mmol) was added to a solution of 2-chloro-4-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)aniline (0.1 g, 0.394mmol), 3-iodo-1 -methyl-1 H-pyrazole (0.123g, 0.592mmol) and sodium carbonate (0.125g, 1 .183mmol) in DME/H20 3/1 (2.00ml_). The reaction mixture was heated for 1 hour at 135C under microwave irradiation before being diluted with EtOAc and quenched with water. The layers were separated and the aqueous layer was extracted with EtOAc. The combined organic layers were dried (Na2S04), filtered and concentrated under reduced pressure. The crude mixture was purified via Biotage silica gel column chromatography eluting with (Cyclohexane/EtOAc 80/20 to 60/40) to afford the title product as a yellow solid (60mg, 73%). 1 H NMR (500 MHz, CDCI3): delta 3.93 (s, 3H), 4.09 (br s, 2H), 6.42 (d, J = 2.3Hz, 1 H), 6.79 (d, J = 8.3Hz, 1 H), 7.34 (d, J = 2.3Hz, 1 H), 7.50 (dd, J = 8.3, 2.0Hz, 1 H), 7.71 (d, J = 2.0Hz, 1 H). LC (Method B)-MS (ESI, m/z) fR 2.35 min, 208 [(M+H+), 100%].
73%	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; water; at 135℃; for 1h;Microwave irradiation;	Method C Tetrakis(triphenylphosphine)palladium (0.046 g, 0.039 mmol) was added to a solution of <strong>[721960-43-6]2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline</strong> (0.1 g, 0.394 mmol), 3-iodo-1-methyl-1H-pyrazole (0.123 g, 0.592 mmol) and sodium carbonate (0.125 g, 1.183 mmol) in DME/H2O 3/1 (2.00 mL). The reaction mixture was heated for 1 hour at 135 C. under microwave irradiation before being diluted with EtOAc and quenched with water. The layers were separated and the aqueous layer was extracted with EtOAc. The combined organic layers were dried (Na2SO4), filtered and concentrated under reduced pressure. The crude mixture was purified via Biotage silica gel column chromatography eluting with (Cyclohexane/EtOAc 80/20 to 60/40) to afford the title product as a yellow solid (60 mg, 73%). 1H NMR (500 MHz, CDCl3): delta 3.93 (s, 3H), 4.09 (br s, 2H), 6.42 (d, J=2.3 Hz, 1H), 6.79 (d, J=8.3 Hz, 1H), 7.34 (d, J=2.3 Hz, 1H), 7.50 (dd, J=8.3, 2.0 Hz, 1H), 7.71 (d, J=2.0 Hz, 1H). LC (Method B)-MS (ESI, m/z) tR 2.35 min, 208 [(M+H+), 100%].

References: [1]Patent: WO2012/123745,2012,A1 .Location in patent: Page/Page column 91-92.
[2]Patent: US2013/345181,2013,A1 .Location in patent: Paragraph 0691.

9
[ 721960-43-6 ]
[ 1432909-93-7 ]

References: [1]Patent: US2013/116263,2013,A1 .

10
[ 721960-43-6 ]
[ 1432909-94-8 ]

References: [1]Patent: US2013/116263,2013,A1 .

11
[ 721960-43-6 ]
[ 1432909-95-9 ]

References: [1]Patent: US2013/116263,2013,A1 .

12
[ 721960-43-6 ]
[ 1432909-96-0 ]

References: [1]Patent: US2013/116263,2013,A1 .

13
[ 721960-43-6 ]
[ 1432908-36-5 ]

References: [1]Patent: US2013/116263,2013,A1 .

14
[ 95-58-9 ]
[ 721960-43-6 ]
[ 1432909-92-6 ]

Yield	Reaction Conditions	Operation in experiment
	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In tetrahydrofuran; water; toluene; at 100℃; for 15h;	A mixture of 2-chloro-3-methylpyrazine (5 g, 38.89 mmol), KOAc (7.62 g, 77.78 mmol), <strong>[721960-43-6]2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline</strong> (11.11 g, 50.56 mmol) and Pd(dppf)Cl2(1 g, 0.1 eq) in toluene/THF/H2O (2:2:1, 70 mL) was stirred at 100 C. for 15 hr. The reaction mixture was diluted with H2O (30 mL), extracted with dichloromethane (230 mL). All of the organic layers were combined, washed with brine (220 mL), dried over anhydrous Na2SO4, filtered and concentrated. The crude mixture was purified by silica gel column chromatography (ethyl acetate:PE=1:1) to afford the desired product 11 (3 g). LCMS m/z 220 (M+H)+

References: [1]Patent: US2013/116263,2013,A1 .Location in patent: Paragraph 0664.

15
[ 721960-43-6 ]
[ 92525-10-5 ]
[ 1400287-20-8 ]

References: [1]Journal of Medicinal Chemistry,2013,vol. 56,p. 10045 - 10065.

16
[ 721960-43-6 ]
[ 1400284-78-7 ]

References: [1]Journal of Medicinal Chemistry,2013,vol. 56,p. 10045 - 10065.

17
[ 721960-43-6 ]
[ 1400284-80-1 ]

References: [1]Journal of Medicinal Chemistry,2013,vol. 56,p. 10045 - 10065.

18
[ 721960-43-6 ]
[ 1400285-14-4 ]

References: [1]Journal of Medicinal Chemistry,2013,vol. 56,p. 10045 - 10065.

19
[ 721960-43-6 ]
[ 1400285-15-5 ]

References: [1]Journal of Medicinal Chemistry,2013,vol. 56,p. 10045 - 10065.

20
[ 56423-63-3 ]
[ 721960-43-6 ]
[ 1400287-53-7 ]

Yield	Reaction Conditions	Operation in experiment
44%	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium carbonate; In 1,2-dimethoxyethane; water; at 75 - 90℃; for 1.58333h;Microwave irradiation;	Preparation 133 2-Chloro-4-(pyrazin-2-yl)aniline To a mixture of <strong>[721960-43-6]4-amino-3-chlorophenylboronic acid pinacol ester</strong> (0.110 g, 0.434 mmol), 2-bromopyrazine (0.090 g, 0.56 mmol), 1,1'-bis(diphenylphosphino)ferrocene)-dichloropalladium(II) DCM complex (24 mg, 0.029 mmol) was added anhydrous DME (3.0 mL) followed by 2M aqueous sodium carbonate (0.53 mL, 1.06 mmol). The microwave vial was heated at 75 C. for 40 minutes under microwave irradiation. Further catalyst (0.012 g) was added and the vial was heated at 90 C. for 25 minutes under microwave irradiation. Further 2-bromopyrazine (0.060 g), catalyst (12 mg) and 2M aqueous sodium carbonate (0.25 mL) were added and the reaction mixture was heated at 90 C. for an additional 30 minutes under microwave irradiation. The reaction was partitioned between ethyl acetate (60 mL) and a saturated aqueous NaHCO3 solution (15 mL). The organic layer was washed with a saturated aqueous NaHCO3 solution (215 mL), dried (Na2SO4) and concentrated in vacuo. The residue was purified using preparative TLC eluting with 7% ethyl acetate in CH2Cl2. The product band was recovered and stirred with 2% MeOH in ethyl acetate/CH2Cl2 (v/v; 1:10) (20 mL). The silica was removed by filtration, washed with ethyl acetate/CH2Cl2 (v/v; 1:5) (25 mL) and acetone (3*4 mL) to give the title compound as an off-white solid (0.039 g, 44%). 1H-NMR (500 MHz, DMSO-d6) 5.86 (s, 2H), 6.89 (d, J=8.5, 1H), 7.85 (dd, J=2.1, 8.5 Hz, 1H), 8.02 (d, J=2.1 Hz, 1H), 8.44 (d, J=2.5 Hz, 1H), 8.57 (dd, J=1.6, 2.5 Hz, 1H), 9.12 (d, J=1.5 Hz, 1H).

References: [1]Journal of Medicinal Chemistry,2013,vol. 56,p. 10045 - 10065.
[2]Patent: US2013/345181,2013,A1 .Location in patent: Paragraph 0748.

21
[ 4595-59-9 ]
[ 721960-43-6 ]
[ 1400287-54-8 ]

Yield	Reaction Conditions	Operation in experiment
84%	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium carbonate; In 1,2-dimethoxyethane; water; at 150℃; for 0.25h;Microwave irradiation;	Preparation 134 2-Chloro-4-(pyrimidin-5-yl)aniline To a mixture of <strong>[721960-43-6]4-amino-3-chlorophenylboronic acid pinacol ester</strong> (0.110 g, 0.434 mmol), 5-bromopyrimidine (0.090 g, 0.56 mmol), 1,1'-bis(diphenylphosphino)ferrocene)-dichloropalladium(II) DCM complex (23 mg, 0.028 mmol) was added anhydrous DME (3.0 mL) followed by 2M aqueous sodium carbonate (0.53 mL, 1.06 mmol). The microwave vial was heated at 150 C. for 15 minutes under microwave irradiation. The reaction was partitioned between ethyl acetate (60 mL) and a saturated aqueous NaHCO3 solution (15 mL). The organic layer was washed with a saturated aqueous NaHCO3 solution (15 mL), dried (Na2SO4) and concentrated in vacuo. The residue was purified using preparative TLC eluting with 20% ethyl acetate in CH2Cl2. The product band was recovered and stirred with 2% MeOH in ethyl acetate/CH2Cl2 (v/v; 1:5) (20 mL). The silica was removed by filtration, washed with ethyl acetate/CH2Cl2 (v/v; 1:1) (25 mL) and acetone (34 mL) to give the title compound as a white solid (0.075 g, 84%). 1H-NMR (500 MHz, DMSO-d6) 5.72 (s, 2H), 6.91 (d, J=8.4, 1H), 7.51 (dd, J=2.2, 8.3 Hz, 1H), 7.72 (d, J=2.2 Hz, 1H), 9.04, 9.05 (2*s, 3H).

References: [1]Journal of Medicinal Chemistry,2013,vol. 56,p. 10045 - 10065.
[2]Patent: US2013/345181,2013,A1 .Location in patent: Paragraph 0749.

22
[ 721960-43-6 ]
[ 71759-88-1 ]
[ 1400287-23-1 ]

References: [1]Journal of Medicinal Chemistry,2013,vol. 56,p. 10045 - 10065.

23
[ 721960-43-6 ]
[ 1371629-97-8 ]
[ 1371630-08-8 ]

Yield	Reaction Conditions	Operation in experiment
62%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In 1,2-dimethoxyethane; water; at 90℃; for 1h;Inert atmosphere;	[0156] The quinolizine scaffold (1 eq.), boronate (1.3 eq.)and cesium carbonate (3 eq.) were added to a 3:1mixture of 1,2-dimethoxyethane andwater. The mixture was degassed with argon. 1,1?-Bis-diphenylphosphineferrocene palladium(II) dichloride (0.1eq.) was added and the mixture was heated at 90 C under an argon atmosphere for 1h. The reaction mixture wascooled. The mixture was diluted with CH2Cl2 (3 mL) and water was added (3 mL). The layers were separatedusing a phase separator and the aqueous layer was extracted with CH2Cl2 (2 x 5 mL). The combined organic layerswere dried over sodium sulfate and concentrated in vacuo. The crude product was purified by flash silica column chromatographyand dried in vacuo to afford the desired product. Methyl 8-(4-amino-3-chloro-phenyl)-1-cyclopropyl-9-methyl-4-oxo-4H-quinolizine-3-carboxylate was prepared according to General Procedure A using methyl 8-chloro-1-cyclopropyl-9-methyl-4-oxo-4H-quinolizine-3-carboxylate (76 mg, 0.26 mmol) and 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-aniline (78 mg, 0.31 mmol). Purification by flash silica column chromatography (CH2Cl2:MeOH) (1:0 to 94:6) afforded the title compound as a yellow solid (63 mg, 62%). ESI-MS m/z: 387 (M+H)+.

References: [1]Patent: EP3034078,2016,A1 .Location in patent: Paragraph 0156; 0207-0208.

24
[ 721960-43-6 ]
(6-(4-bromo-3-chlorophenyl)pyridin-3-yl)(4,4-difluoropiperidin-1-yl)methanone [ No CAS ]

References: [1]Patent: WO2017/31213,2017,A1 .

25
[ 721960-43-6 ]
tert-butyl (5-(2-chloro-4-(5-(4,4-difluoropiperidine-1-carbonyl)pyridin-2-yl)phenyl)furan-2-yl)methylcarbamate [ No CAS ]

References: [1]Patent: WO2017/31213,2017,A1 .

26
[ 721960-43-6 ]
(6-(4-(5-(aminomethyl)furan-2-yl)-3-chlorophenyl)pyridin-3-yl)(4,4-difluoropiperidin-1-yl)methanone [ No CAS ]

References: [1]Patent: WO2017/31213,2017,A1 .

27
[ 721960-43-6 ]
(E)-3-(6-aminopyridin-3-yl)-N-((5-(2-chloro-4-(5-(4,4-difluoropiperidine-1-carbonyl)pyridin-2-yl)phenyl)furan-2-yl)methyl)acrylamide [ No CAS ]

References: [1]Patent: WO2017/31213,2017,A1 .

28
[ 721960-43-6 ]
(6-bromopyridin-3-yl)(4,4-difluoropiperidin-1-yl)methanone [ No CAS ]
(6-(4-amino-3-chlorophenyl)pyridin-3-yl)(4,4-difluoropiperidin-1-yl)methanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate; In 1,4-dioxane; water; at 100℃; for 2h;	Synthesis of (6-(4-amino-3 -chlorophenyl)pyridin-3 -yl)(4,4-difluoropiperidin- 1- yl)methanone (23): A mixture of 2-chloro-4-(4,4, 5, 5-tetramethyl- 1,3 ,2-dioxaborolan-2- yl)aniline (22; 3 g, 11.8 mmol), (6-bromopyridin-3-yl)(4,4-difluoropiperidin-1-yl)methanone (4 g, 13 mmol), Pd(dppf)C12 (1.4 g, 1.2 mmol) and K2C03 (5.3 g, 7.1 mmol)in dioxane (50 mL) and water (5 mL) was degassed and heated at 100C for 2 h. After cooling down to room temperature, the reaction mixture was filtered. The filtrate was concentrated under reduced pressure and purified by silica gel chromatography (0-50% EtOAc/petroleum ether) to give 3.1 g of (6-(4-amino-3 -chlorophenyl)pyridin-3 -yl)(4,4-difluoropiperidin- 1- yl)methanone 23 as white solid (75% yield). LCMS: m/z 352.1 [M+H], , tR= 1.76 min

References: [1]Patent: WO2017/31213,2017,A1 .Location in patent: Paragraph 00331.

29
[ 721960-43-6 ]
[ 955406-30-1 ]
(4’-amino-3‘-chlorobiphenyl-4-yl)(4,4-difluoropiperidin-1-yl)methanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate; In 1,4-dioxane; water; at 100℃; for 18h;	A mixture of 2-chloro-4-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)aniline (30) (7.59 g, 30 mmol), (4-bromophenyl)(4,4-difluoropiperidin-l-yl)methanone (10 g, 33 mmol), Pd(dppf)Cl2 (2 g, 2.4 mmol) and K2C03 (8.3 g, 60 mmol) in dioxane (120 mL) and water (12 mL) was degassed and heated at 100 C for 18 h. After cooling to room temperature the reaction mixture was filtered. The filtrate was concentrated under reduced pressure and purified by silica gel chromatography (0-50% EtOAc/petroleum ether) to give 6.6 g of (4'-amino-3'- chlorobiphenyl-4-yl)(4,4-difluoropiperidin-l-yl)methanone (31) (75% yield). LCMS: m/z 351.1 [M+H]+, tR = 1.86 min.

References: [1]Patent: WO2017/117447,2017,A1 .Location in patent: Paragraph 00274.

30
[ 721960-43-6 ]
(4’-amino-3‘-(4”-fluorophenyl)biphenyl-4-yl)(4,4-difluoropiperidin-1-yl)methanone [ No CAS ]

References: [1]Patent: WO2017/117447,2017,A1 .

31
[ 721960-43-6 ]
(4’-bromo-3‘-(4”-fluorophenyl)biphenyl-4-yl)(4,4-difluoropiperidin-1-yl)methanone [ No CAS ]

References: [1]Patent: WO2017/117447,2017,A1 .

32
[ 721960-43-6 ]
tert-butyl (5-(3-(4-fluorophenyl)-4’-(4,4-difluoropiperidine-1-carbonyl)biphenyl-4-yl)furan-2-yl)methylcarbamate [ No CAS ]

References: [1]Patent: WO2017/117447,2017,A1 .

33
[ 721960-43-6 ]
(4’-(5-(aminomethyl)furan-2-yl)-3‘-(4”-fluorophenyl)biphenyl-4-yl)(4,4-difluoropiperidin-1-yl)methanone [ No CAS ]

References: [1]Patent: WO2017/117447,2017,A1 .

34
[ 721960-43-6 ]
C₄₄H₅₈ClN₃O₁₀S₂ [ No CAS ]

References: [1]Patent: WO2018/51109,2018,A1 .

35
[ 721960-43-6 ]
C₄₂H₅₄ClN₃O₁₀S₂ [ No CAS ]

References: [1]Patent: WO2018/51109,2018,A1 .

Historical Records

Technical Information

• Alkyl Halide Occurrence • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Leuckart-Wallach Reaction • Mannich Reaction • Petasis Reaction • Preparation of Alkylbenzene • Preparation of Amines • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Specialized Acylation Reagents-Vilsmeier Reagent • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Ugi Reaction • Vilsmeier-Haack Reaction

Related Functional Groups of
[ 721960-43-6 ]

Organoborons

A259970 [863578-21-6]

5-Chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.91

A617654 [1073371-77-3]

4-Chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.91

A193230 [850567-56-5]

2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.91

A135150 [195062-61-4]

2-(4-Chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Similarity: 0.83

A192360 [68716-51-8]

2-(3,5-Dichlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Similarity: 0.82

Aryls

A259970 [863578-21-6]

5-Chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.91

A617654 [1073371-77-3]

4-Chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.91

A193230 [850567-56-5]

2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.91

A135150 [195062-61-4]

2-(4-Chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Similarity: 0.83

A192360 [68716-51-8]

2-(3,5-Dichlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Similarity: 0.82

Chlorides

A259970 [863578-21-6]

5-Chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.91

A617654 [1073371-77-3]

4-Chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.91

A193230 [850567-56-5]

2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.91

A135150 [195062-61-4]

2-(4-Chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Similarity: 0.83

A192360 [68716-51-8]

2-(3,5-Dichlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Similarity: 0.82

Amines

A259970 [863578-21-6]

5-Chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.91

A617654 [1073371-77-3]

4-Chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.91

A193230 [850567-56-5]

2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.91

A197547 [214360-73-3]

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.80

A223471 [210907-84-9]

3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.79

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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

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CAS No.: 721960-43-6

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CAS No.: 721960-43-6

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[ 721960-43-6 ] Synthesis Path-Downstream 1~35

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[ 721960-43-6 ]

Organoborons

Aryls

Chlorides

Amines

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{[proInfo.proName]}

CAS No.: 721960-43-6

{[proInfo.proName]}

CAS No.: 721960-43-6

Alternative Products

Product Details of [ 721960-43-6 ]

Safety of [ 721960-43-6 ]

Computational Chemistry of [ 721960-43-6 ] Show Less

Physicochemical Properties

Lipophilicity

Water Solubility

Pharmacokinetics

Druglikeness

Medicinal Chemistry

Application In Synthesis of [ 721960-43-6 ]

[ 721960-43-6 ] Synthesis Path-Downstream 1~35

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of [ 721960-43-6 ]

Organoborons

Aryls

Chlorides

Amines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Molarity Calculator

Total Compounds Calculator

Dissolution Calculator

Related Functional Groups of
[ 721960-43-6 ]