[ CAS No. 873566-75-7 ] {[proInfo.proName]}

Name: 873566-75-7|3-Amino-4-fluorophenylboronic acid|95%
Brand: Ambeed
SKU: A157302
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Quality Control of [ 873566-75-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 873566-75-7 ]

Product Details of [ 873566-75-7 ]

CAS No. :	873566-75-7	MDL No. :	MFCD03092925
Formula :	C₆H₇BFNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SYBMNJPUZMUPGQ-UHFFFAOYSA-N
M.W :	154.93	Pubchem ID :	21954814
Synonyms :

Calculated chemistry of [ 873566-75-7 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	40.63
TPSA :	66.48 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	-0.48
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	-1.01
Consensus Log Po/w :	-0.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.3
Solubility :	7.84 mg/ml ; 0.0506 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	9.63 mg/ml ; 0.0621 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.19
Solubility :	9.93 mg/ml ; 0.0641 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Safety of [ 873566-75-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 873566-75-7 ]

* 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 [ 873566-75-7 ]
Downstream synthetic route of [ 873566-75-7 ]

[ 873566-75-7 ] Synthesis Path-Upstream 1~4

1
[ 352530-22-4 ]
[ 873566-75-7 ]

Yield	Reaction Conditions	Operation in experiment
80.7%	With palladium on activated charcoal; hydrogen In methanol at 55℃; Sealed tube	Hydrogenation of 3-nitro-4-fluorobenzeneboronic acid (63 g) was placed in a 500 mL single-necked flask. Methanol (100 mL) and palladium carbon (6.3 g, 10percent) were added and sealed with a stopper. Water chestnut vacuum, needle into the hydrogen. The reaction flask was placed in an oil bath at 55 ° C and the reaction was stirred. Hydrogen balloon reaction after the replacement until no longer absorb hydrogen. The reaction solution was filtered through a Buchner funnel to remove palladium-carbon, dried to dryness, beaten with n-heptane, and dried in vacuo. The solid was dissolved in methanol (30 mL), 150 mL of water was added, a large amount of solid was precipitated, the methanol was distilled off and a portion of water was distilled off and the temperature was lowered to 5 ° C. The Buchner funnel was filtered off as a pale gray solid and dried in vacuo to give The final product was 42.6 g, the yield was 80.7percent, the structure was confirmed by 1Hz NMR, and the HPLC was 99.1percent.

Reference： [1] Patent: CN103626791, 2016, B, . Location in patent: Paragraph 0024; 0025; 0030

2
[ 13675-18-8 ]
[ 2924-09-6 ]
[ 873566-75-7 ]

Yield	Reaction Conditions	Operation in experiment
62.5%	With N-ethyl-N,N-diisopropylamine; triphenylphosphine; nickel dichloride In ethanol at 65℃; for 6 h; Inert atmosphere	98percent of 2-fluoro-5-bromonitrobenzene (211 g, 0.96 mol) and iron powder (212 g, 3.8 mol) were mixed, 1200 ml of ethanol was added and glacial acetic acid (456 g, 7.6 mol) was added dropwise at room temperature. The reaction solution was treated with an oil bath at 60 ° CThe reaction solution was completed by a gas phase controlled reaction. The reaction solution was filtered through a Buchner funnel pad and the filtrate was evaporated to dryness and extracted with ethyl acetateN-heptane (volume ratio 1: 4) was purified by column and evaporated to give pure product 122.5 g, 98percent GC, yield 62.5percent

Reference： [1] Patent: CN104530107, 2016, B, . Location in patent: Paragraph 0031

3
[ 1493-27-2 ]
[ 873566-75-7 ]

Reference： [1] Patent: CN104530107, 2016, B,

4
[ 460-00-4 ]
[ 873566-75-7 ]

Reference： [1] Patent: CN103626791, 2016, B,

[ 873566-75-7 ] Synthesis Path-Downstream 1~38

1
[ 873566-75-7 ]
[ 124-63-0 ]
[ 1009303-57-4 ]

Yield	Reaction Conditions	Operation in experiment
51%	With pyridine; In tetrahydrofuran; at 70℃; for 0.5h;	3-Amino-4-fluorophenylboronic acid (1 equiv) was dissolved in THF (0.1 M). Methane sulphonyl chloride (10 equiv) and pyridine (1 equiv) were added. The reaction mixture was heated to 70C for 30 minutes. After cooling down, the reaction mixture was concentrated in vacuo, to yield a crude residue which was used without further purification. <n="111"/>3-(Methanesulfonylamino)-4-fluoro-phenylboronic acid: (51 % yield, 90 % purity) nVz (LC- MS, ESP): 232 [M-H]- R/T = 2.50 min

Reference： [1]Patent: WO2008/23161,2008,A1 .Location in patent: Page/Page column 109-110

2
[ 875446-35-8 ]
[ 873566-75-7 ]
[ 943917-81-5 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; water; toluene; for 2h;Heating / reflux;	A mixture of (4S,5R)-5-[335-bis(trifluoromethyl)phenyl]-3-[2-iodo-5-(trifluoromethyl) benzyl]-4-methyl- l,3-oxazolidin-2-one (1.1 g, 1.84 mmol), <strong>[873566-75-7]3-amino-4-fluorophenyl boronic acid</strong> (0.43 g, 2.76 mmol)., sodium carbonate (0.39 g, 3.68 mmol), and catalytic amount of tetrakis(triphenylphosphine) palladium (0.213 g, 10% mol) in 14 ml of 1:2:4 mixture of water:EtOH:toluene was stirred under reflux for 2 h. <n="128"/>The solvents were removed. Water (10 ml) was added. The mixture was extracted with methylene chloride (3x10 ml). The combined methylene chloride layers were washed with brine and dried over sodium sulfate. The title compound was obtained after flash column using CH2Cl2:hexane/7:3 as the elute. 1H NMR (CDCl3, 500 MHz): delta 7.89 (s, IH), 7.73 (s, 2H), 7.70 (s, IH), 7.64 (d, J = 8.5 Hz, IH), 7.42 (d, J= 8.0 Hz, IH), 7.09 (dd, J= 11, 8.5 Hz, IH), 6.74 (dd, J= 8.0, 2.5 Hz, IH), 6.62 (m, IH), 5.55 (d, J= 8.5 Hz, IH), 4.94 (d, J= 15.5 Hz, IH), 4.23 (d, J = 16.0 Hz, IH), 3.80 (m, IH), 1.60 (br s, 2H), 0.51 (d, J= 6.5 Hz, 3H).

Reference： [1]Patent: WO2007/79186,2007,A2 .Location in patent: Page/Page column 126; 127

3
[ 873566-75-7 ]
[ 163438-09-3 ]
[ 1013403-78-5 ]

Yield	Reaction Conditions	Operation in experiment
		The 3-[(3i?)-iV-f°rt-butoxycarbonylpiperidin-3-ylcarbonylamino]-4-fluorophenylboronic acid used as a starting material was prepared as follows :-; Diisopropylethylamine (3.0 ml) was added to a stiired mixture of (SR^JV-tert-butoxycarbonylpiperidine-S-carboxylic acid (J & W PharmLab LLC, <n="101"/>1300 W Steel Road, Morrisville, Pennsylvania PA 19067-3620, USA; 3.2 g), 2-(7-azabenzotriazol-l-yl)-l,l,3,3-tetramethyluroniumhexafluorophosphate (V) (5.3 g) and DMA (25 ml) and the reaction mixture was stirred at ambient temperature for 20 minutes. 3-Amino-4-fluorophenylboronic acid (Asymchem International Inc., 600 Airport Blvd.,5 ? Suite 1000, Morrisville, North Carolina 27560, USA; 1.8 g) was added and the resultant mixture was stirred at ambient temperature for 30 minutes. The reaction mixture was concentrated by evaporation. Acetonitrile (100 ml) and a 7M methanolic ammonia solution (10 ml) were added in turn to the residue. The mixture was filtered and the solid material was washed with acetonitrile. The combined organic filtrate and washings were evaporated and o the resultant residue was purified by column chromatography on silica using a solvent gradient of 0 to 10% methanol in methylene chloride as eluent. There was thus obtained 3-[(3i?)-iV-tert-butoxycarbonylpiperidin-3-ylcarbonylamino]-4-fluorophenylboronic acid (containing some diisopropylethylamine; 5.83 g); NMR Spectrum: (DMSOd6) 1.32-1.4 (m, IH), 1.42 (s, 9H), 1.57-1.76 (m, 2H), 2.55-2.62 (m, IH), 2.74-2.8 (m, IH), 3.12-3.18 (m, IH), 5 3.28-3.36 (m, IH), 3.6-3.67 (m, IH), 3.87-3.91 (m, IH), 3.94-4.12 (m, 2H), 7.17-7.23 (m, IH), 7.56-7.63 (m, IH), 8.04-8.11 (m, IH), 9.67-9.68 (m, IH); Mass Spectrum: M+H+ 365.

Reference： [1]Patent: WO2008/32086,2008,A1 .Location in patent: Page/Page column 99-100

4
[ 942189-39-1 ]
[ 873566-75-7 ]
[ 1093064-56-2 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; at 100℃;	To a pressure tube were charged compound 1AJ (1g, 2.1 mmol), 3-amino-4- fluoro-phenylboronic acid (448 mg, 2.89 mmol), Pd(PPh3J4 (120 mg, 0.1 mmol),K2CO3 (1.4 g, 10.1 mmol), DME (8 ml) and water (2 ml). The resulting mixture was degassed with nitrogen for 20 seconds and the tube was sealed with a Teflon cap, and heated at 100 C with stirring overnight. After cooling the reaction mixture was diluted with ethyl acetate, organic layer was isolated, washed with brine. After concentration, the residue was purified on silica gel. Elution with ethyl acetate in hexanes (0-70%) gave compound 2AJ (1g).

Reference： [1]Patent: WO2008/153858,2008,A1 .Location in patent: Page/Page column 290

5
[ 1233083-43-6 ]
[ 873566-75-7 ]
[ 1374135-32-6 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; water; toluene; at 80℃; for 1h;	St rophenylV^^[3 hyl- 1 ,3 -oxazolidin-2-oneA g, 3.77 mmol), 3-amino-4-fluoro phenylboronic acid (0.92 g, mol) and catalytic amount of Pd(PPh3)^ in a mixture of to was stirred at 80 C for 1 h. The mixture was cooled, and th mL) was added and the mixture was extracted with di ined organic fractions were washed with brine (5 mL), dried (Na2S04), filtered and the solvent was evaporated under reduced pressure. The residue was 7584purified by column chromatography on silica gel Biotage 40M, eluting with EtOAc/isohexane to give the title compound as a yellow gum. NMR (CDClj, 500 MHz) 5 8.42 (s, 1H), 7.91 (s, 1H), 7.77 (s, 2H), 7.10 (dd, J= 11, 8 Hz, 1H), 6.77 (dd, J= 8.5, 2.5 Hz, 1H), 6.64 (m, 1H), 5.72 (d, J = 8.5 Hz, 1H), 4.98 (d, J= 17.5 Hz, 1H),4.40 (m, 1H), 4.10 (d, J- 17.5 Hz, 1H), 2.64 (s, 3H), 0.74 (d, J - 6.5 Hz, 3H). LCMS = 561.5 (M+H)+.

Reference： [1]Patent: WO2012/58187,2012,A1 .Location in patent: Page/Page column 186; 187

6
[ 873566-75-7 ]
[ 1374135-36-0 ]

Reference： [1]Patent: WO2012/58187,2012,A1

7
[ 873566-75-7 ]
[ 1374135-33-7 ]

Reference： [1]Patent: WO2012/58187,2012,A1

8
[ 873566-75-7 ]
[ 1374135-38-2 ]

Reference： [1]Patent: WO2012/58187,2012,A1

9
[ 873566-75-7 ]
[ 1374132-74-7 ]

Reference： [1]Patent: WO2012/58187,2012,A1

10
[ 873566-75-7 ]
[ 21419-48-7 ]
6-(3-amino-4-fluorophenyl)quinazolin-4-amine [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 3484 - 3493

11
[ 873566-75-7 ]
[ 1111637-94-5 ]
N-(2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl)pent-2-ynamide [ No CAS ]

Reference： [1]Patent: US2014/315909,2014,A1

12
[ 873566-75-7 ]
[ 1111637-94-5 ]
C₁₄H₁₂FN₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; In ethanol; toluene; at 90℃; for 18h;Inert atmosphere; Sealed tube;	A solution of 19 (205.4 mg, 0.909 mmol) and 40 (150 mg, 0.909 mmol) in toluene/ ethanol (4 mL: 1 mL) was added sodium carbonate (190.8 mg, 1.818 mmol). The reaction was degassed and purged with nitrogen for 10 min. Pd(dppf)Cl2 (37.1 mg, 0.0454 mmol) was added to the reaction, which was degassed and purged with nitrogen for another 10 min, heated to 90 C. under sealed condition overnight, then allowed to cool to rt, and diluted with chloroform. The organic layer was filtered through Celite plug and concentrated to get the crude, which was purified through flash chromatography by using 100-200 mesh silica gel. The compound was eluted in 50% ethyl acetate in hexane as off-white solid 88.

Reference： [1]Patent: US2014/315909,2014,A1 .Location in patent: Paragraph 0220; 0221

13
[ 873566-75-7 ]
[ 183208-35-7 ]
C₁₃H₁₀FN₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; In ethanol; toluene; at 80℃; for 12h;Inert atmosphere; Sealed tube;	A solution of 15 (100 mg, 0.510 mmol) and 40 (78.6 mg, 0.510 mmol) in toluene/ ethanol (4:1) was added sodium carbonate (111.69 mg, 1.02 mmol). The reaction was degassed and purged with nitrogen for 10 min and Pd(dppf)Cl2 (20.8 mg, 0.0255 mmol) added to the reaction. The reaction was again degassed and purged with nitrogen for 10 min. The reaction was heated to 80 C. overnight under sealed condition. The reaction mass was allowed to cool to rt and diluted with chloroform. The organic layer was passed through Celite bed and organic layer was concentrated to get the crude, which was purified through flash chromatography by using 100-200 mesh silica gel. The compound 41 was eluted at 30% ethyl acetate in hexane as off white colour solid.

Reference： [1]Patent: US2014/315909,2014,A1 .Location in patent: Paragraph 0171; 0172

14
[ 873566-75-7 ]
[ 183208-35-7 ]
N-(2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl)acrylamide [ No CAS ]

Reference： [1]Patent: US2014/315909,2014,A1

15
[ 873566-75-7 ]
[ 1613712-49-4 ]
C₂₇H₂₀F₃N₃O₃S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In acetonitrile; at 90℃; for 18h;Inert atmosphere; Sealed tube;	A solution of 85 (150 mg, 0.306 mmol) and 40 (47 mg, 0.306 mmol) in acetonitrile was added cesium carbonate (200 mg, 0.612 mmol). The reaction was degassed and purged with nitrogen for 10 min. Pd(dppf)Cl2 (12 mg, 0.0153 mmol) was added to the reaction. The reaction was degassed and purged with nitrogen for another 10 min, heated to 90 C. under sealed condition overnight, allowed to cool to rt, then diluted with chloroform. The organic layer was filtered through Celite plug and concentrated to get the crude, which was purified through flash chromatography by using 100-200 mesh silica gel. The compound was eluted in 5% ethyl acetate in hexane as off-white solid 109.

Reference： [1]Patent: US2014/315909,2014,A1 .Location in patent: Paragraph 0248; 0249

16
[ 873566-75-7 ]
[ 24424-99-5 ]
C₁₁H₁₅BFNO₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With dmap; triethylamine; In tetrahydrofuran; at 20℃; for 12h;	A solution of triethylamine (46O1jL, 3.34 mrnol) and catalytic amount of N,Ndimethylaminopyridine was added to a solution of di-tert-butyl dicarbonate (730 mg, 3.34 mmol) and <strong>[873566-75-7]3-amino-4-fluorophenylboronic acid</strong> (520 mg, 3.34 mmol) in THF (20 mL) and stiired at room tempemflue for 12 h. The reaction mixture was acidified with HC1,subsequently extracted th ethyl acetate. The extract was dried over anhydrous magnesium sulfate and evaporated in vacuo. The residue was dissolved in cHoroform (10 mL), the resulting solution was added the compound of Reference Example 1 (500 mg, 1.67 nimol), copper(ll) acetate (911 mg, 5.0 mmol) and Iriethylamine (2.8 mL, 20.1 mmol) was stirred at 50C for 1 h. The reaction mixture was diluted with an aqueous ammonia solution andextracted th ethyl acetate and dried over anhydrous magnesium sulfate. The organic layer was evaporated in vacuo and the residue was purified by silica gel column chmmatography using n-heptane/ethyl acetate (1/1, v/v) to give the title compound (400 mg, 47% yield).?H-I?1MR (400 MHz, CDC13, oe): 1.53 (s, 9Ff), 6.83 (brs, 1H), 7.04 (ddd, J= 2.6, 5.4, 8.6 Hz, 1H), 7.15 (t,J= 4.8 Hz, 1H), 7.18 (dd,J= 8.6, 10.4 Hz, 1H), 8.27 (brd, J= 5.4 H4 1H), 8.60(d, J 2.4 Hz, 1H), 8.69 (d,J 4.8 Hz, 2H), 9.12 (d,J 2.4 Hz, 1H).ESI-MS: m/z 509 (M+H).HRMS (FAB) calcd for C20H191N403, 509.0486; found, 509.0523.

Reference： [1]Patent: WO2014/163210,2014,A1 .Location in patent: Paragraph 0043
[2]Journal of Medicinal Chemistry,2015,vol. 58,p. 8444 - 8462

17
[ 873566-75-7 ]
tert-butyl (2-fluoro-5-(3-iodo-2-oxo-5-(pyrimidin-2-yl)pyridin-1(2H)-yl)phenyl)carbamate [ No CAS ]

Reference： [1]Patent: WO2014/163210,2014,A1
[2]Journal of Medicinal Chemistry,2015,vol. 58,p. 8444 - 8462

18
[ 873566-75-7 ]
tert-butyl (5-(3-(2-bromophenyl)-2-oxo-5-(pyrimidin-2-yl)pyridin-1(2H)-yl)-2-fluorophenyl)carbamate [ No CAS ]

Reference： [1]Patent: WO2014/163210,2014,A1
[2]Journal of Medicinal Chemistry,2015,vol. 58,p. 8444 - 8462

19
[ 873566-75-7 ]
tert-butyl (5-(3-(2-cyanophenyl)-2-oxo-5-(pyrimidin-2-yl)pyridin-1(2H)-yl)-2-fluorophenyl)carbamate [ No CAS ]

Reference： [1]Patent: WO2014/163210,2014,A1

20
[ 873566-75-7 ]
2-(1-(3-amino-4-fluorophenyl)-2-oxo-5-(pyrimidin-2-yl)-1,2-dihydropyridin-3-yl)benzonitrile [ No CAS ]

Reference： [1]Patent: WO2014/163210,2014,A1

21
[ 873566-75-7 ]
1-(2,3-dihydro-1H-inden-2-yl)-3-iodo-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ No CAS ]
3-(3-amino-4-fluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
148 mg	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In water; N,N-dimethyl-formamide; at 100℃; for 2h;	To a solution of 1-indan-2-yl-3-iodo-pyrazolo[3,4-d]pyrimidin-4-amine (300 mg, 0.795 mmol) and (3-amino-4-fluoro-phenyl)boronic acid (186 mg, 1.193 mmol) in DMF (5 mL) was added a solution of sodium carbonate (253 mg, 2.387 mmol) in water (5 mL) followed by the addition of tetrakis(triphenylphosphine)palladium(0) (92 mg, 0.0795 mmol). The reaction mixture was heated in a reagent bottle at 100 C for 2 h. The reaction was monitored by TLC. After completion of reaction, water (45 mL) was added to the reaction mixture and the product was extracted with EtOAc (2x 100 mL). The combined organic layer was again washed with water (100 mL) and finally with brine solution (2x75 mL). The organic layer was separated, dried over anhydrous sodium sulfate and concentrated under reduced pressure to afford a crude product which was purified by reverse phase HPLC to 3- (3-amino-4-fluoro-phenyl)- 1 -indan-2-yl-pyrazolo [3 ,4-d]pyrimidin-4-amine (148 mg) as an off-white solid, which was dissolved in ethanolic HC1 (10 mL) and concentrated under reduced pressure 3- (3 -amino-4-fluoro-phenyl)- 1 -indan-2-yl-pyrazolo [3 ,4-d]pyrimidin-4- amine hydrochloride salt (154 mg) as an off-white solid. ?HNMR (400 MHz, Methanol-d4) oe (ppm): 8.44 (s, 1H), 7.34 (dd, I = 8.1, 2.1 Hz, 1H), 7.32-7.15 (m, 5H), 5.88 (p, I = 7.9 Hz, 1H), 3.57 (qd, I = 16.0, 7.9 Hz, 4H). LCMS: 461 (M+1).

Reference： [1]Patent: WO2015/58084,2015,A1 .Location in patent: Paragraph 0372

22
[ 873566-75-7 ]
3-iodo-5-(pyrimidin-2-yl)pyridin-2(1H)-one [ No CAS ]
C₁₅H₁₀FIN₄O [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 8444 - 8462

23
[ 1493-27-2 ]
[ 873566-75-7 ]

Reference： [1]Patent: CN104530107,2016,B

24
[ 13675-18-8 ]
[ 2924-09-6 ]
[ 873566-75-7 ]

Yield	Reaction Conditions	Operation in experiment
62.5%	With N-ethyl-N,N-diisopropylamine; triphenylphosphine; nickel dichloride; In ethanol; at 65℃; for 6h;Inert atmosphere;	98% of 2-fluoro-5-bromonitrobenzene (211 g, 0.96 mol) and iron powder (212 g, 3.8 mol) were mixed, 1200 ml of ethanol was added and glacial acetic acid (456 g, 7.6 mol) was added dropwise at room temperature. The reaction solution was treated with an oil bath at 60 CThe reaction solution was completed by a gas phase controlled reaction. The reaction solution was filtered through a Buchner funnel pad and the filtrate was evaporated to dryness and extracted with ethyl acetateN-heptane (volume ratio 1: 4) was purified by column and evaporated to give pure product 122.5 g, 98% GC, yield 62.5%

Reference： [1]Patent: CN104530107,2016,B .Location in patent: Paragraph 0031

25
[ 460-00-4 ]
[ 873566-75-7 ]

Reference： [1]Patent: CN103626791,2016,B

26
[ 352530-22-4 ]
[ 873566-75-7 ]

Yield	Reaction Conditions	Operation in experiment
80.7%	With palladium on activated charcoal; hydrogen; In methanol; at 55℃;Sealed tube;	Hydrogenation of 3-nitro-4-fluorobenzeneboronic acid (63 g) was placed in a 500 mL single-necked flask. Methanol (100 mL) and palladium carbon (6.3 g, 10%) were added and sealed with a stopper. Water chestnut vacuum, needle into the hydrogen. The reaction flask was placed in an oil bath at 55 C and the reaction was stirred. Hydrogen balloon reaction after the replacement until no longer absorb hydrogen. The reaction solution was filtered through a Buchner funnel to remove palladium-carbon, dried to dryness, beaten with n-heptane, and dried in vacuo. The solid was dissolved in methanol (30 mL), 150 mL of water was added, a large amount of solid was precipitated, the methanol was distilled off and a portion of water was distilled off and the temperature was lowered to 5 C. The Buchner funnel was filtered off as a pale gray solid and dried in vacuo to give The final product was 42.6 g, the yield was 80.7%, the structure was confirmed by 1Hz NMR, and the HPLC was 99.1%.

Reference： [1]Patent: CN103626791,2016,B .Location in patent: Paragraph 0024; 0025; 0030

27
[ 873566-75-7 ]
methyl 2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-6'-fluoro-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylate [ No CAS ]

Reference： [1]Patent: WO2007/79186,2007,A2

28
[ 873566-75-7 ]
2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-6'-fluoro-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylic acid [ No CAS ]

Reference： [1]Patent: WO2007/79186,2007,A2

29
[ 873566-75-7 ]
[ 943917-82-6 ]

Reference： [1]Patent: WO2007/79186,2007,A2

30
[ 873566-75-7 ]
[ 1093064-59-5 ]

Reference： [1]Patent: WO2008/153858,2008,A1

31
[ 873566-75-7 ]
[ 1093064-58-4 ]

Reference： [1]Patent: WO2008/153858,2008,A1

32
[ 873566-75-7 ]
[ 1093064-57-3 ]

Reference： [1]Patent: WO2008/153858,2008,A1

33
[ 873566-75-7 ]
[ 1013403-36-5 ]

Reference： [1]Patent: WO2008/32086,2008,A1

34
[ 873566-75-7 ]
4-{3-[(3R)-N-tert-butoxycarbonylpiperidin-3-ylcarbonylamino]-4-fluorophenyl}-2-(2-difluoromethylbenzimidazol-1-yl)-6-morpholinopyrimidine [ No CAS ]

Reference： [1]Patent: WO2008/32086,2008,A1

35
[ 873566-75-7 ]
(5-Bromo-thiophen-2-yl)-(2,4,5-trifluoro-3-methoxy-phenyl)-methanone [ No CAS ]
(5-(3-amino-4-fluorophenyl)thiophen-2-yl)(2,4,5-trifluoro-3-methoxyphenyl)methanone [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2018,vol. 61,p. 10724 - 10738
[2]Journal of Medicinal Chemistry,2019,vol. 62,p. 7289 - 7301

36
[ 873566-75-7 ]
5-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-1,3,4-oxadiazin-2-one [ No CAS ]
5-[3'-amino-4'-fluoro-2-(trifluoromethyl)biphenyl-4-yl]-3,6-dihydro-2H-1,3,4-oxadiazin-2-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
41.0 mg	With chloro(2-dicyclohexylphosphino-2?,4?,6?-triisopropyl-1,1?-biphenyl)[2-(2?-amino-1,1?-biphenyl?)]palladium(II); potassium carbonate; XPhos; In 1,4-dioxane; water; at 80℃; for 2h;Inert atmosphere;	In a reaction vessel, 5-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-1,3,4- oxadiazin-2-one (90.0 mg, 323 muiotaetaomicronIota, Intermediate 64), <strong>[873566-75-7](3-amino-4-fluorophenyl)boronic acid</strong> (75.1 mg, 485 muiotaetaomicronIota), potassium carbonate (89.3 mg, 646 muiotaetaomicronIota) and 2- (dicyclohexylphosphino)-2',4',6'-triisopropylbiphenyl (9.24 mg, 19.4 muiotaetaomicronIota) were suspended in 830 muIota_ 1,4-dioxane and 250 muIota_ water. The mixture was degassed with nitrogen for 5 min. Then, chloro(2-dicyclohexylphosphino-2',4',6'-triisopropyl-1,1 '- biphenyl)[2-(2'-amino-1,1 '-biphenyl)]palladium(ll) (7.62 mg, 9.69 muiotaetaomicronIota) was added. Nitrogen was passed through the reaction mixture. It was stirred at 80 for 2 hours in a heating block. The mixture was diluted with water and extracted with ethyl acetate three times. The combined organic layers were dried using a water-resistant filter and the filtrate was concentrated under reduced pressure. The residue was dissolved in DMSO, filtered and purified by preparative HPLC, to give 41.0 mg (95 % purity, 34 % yield) of the title compound. LC-MS (Method 2): Rt = 1.09 min; MS (ESIpos): m/z = 354 [M+H]+ 1H-NMR (400 MHz, DMSO-d6) delta [ppm]: 2.075 (1.25), 2.518 (1.63), 2.523 (1.10), 5.295 (5.00), 5.458 (16.00), 6.412 (0.70), 6.417 (0.82), 6.422 (0.84), 6.432 (0.92), 6.438 (0.92), 6.442 (0.85), 6.448 (0.80), 6.694 (1.51), 6.699 (1.50), 6.715 (1.54), 6.720 (1.48), 7.017 (1.89), 7.038 (1.92), 7.046 (2.02), 7.067 (1.81), 7.452 (2.49), 7.473 (2.66), 7.960 (1.65), 7.964 (1.75), 7.981 (1.48), 7.984 (1.64), 8.062 (3.35), 8.066 (3.21), 1 1.226 (1.14).

Reference： [1]Patent: WO2019/25562,2019,A1 .Location in patent: Page/Page column 308; 309

37
[ 873566-75-7 ]
5-[4-chloro-3-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-1,3,4-oxadiazin-2-one [ No CAS ]
5-[3'-amino-4'-fluoro-2-(trifluoromethoxy)biphenyl-4-yl]-3,6-dihydro-2H-1,3,4-oxadiazin-2-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
51.0 mg	With chloro(2-dicyclohexylphosphino-2?,4?,6?-triisopropyl-1,1?-biphenyl)[2-(2?-amino-1,1?-biphenyl?)]palladium(II); potassium carbonate; XPhos; In 1,4-dioxane; water; at 80℃;Inert atmosphere;	In a reaction vessel, 5-[4-chloro-3-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-1,3,4- oxadiazin-2-one (105 mg, 356 muiotaetaomicronIota, Intermediate 73), <strong>[873566-75-7](3-amino-4-fluorophenyl)boronic acid</strong> (82.8 mg, 535 muiotaetaomicronIota), potassium carbonate (98.5 mg, 713 muiotaetaomicronIota) and dicyclohexyl[2',4',6'-tri(propan-2-yl)biphenyl-2-yl]phosphane (10.2 mg, 21.4 muiotaetaomicronIota) were suspended in 1,4-dioxane (910 muIota_) and water (270 muIota_). The mixture was degassed with nitrogen for 5 min. Afterwards chloro(2-dicyclohexylphosphino-2',4',6'-triisopropyl-1,1 '- biphenyl)[2-(2'-amino-1,1 '-biphenyl)]palladium(ll) (8.41 mg, 10.7 muiotaetaomicronIota) was added. Again nitrogen was passed through the reaction mixture. It was stirred at 80 overnight in a heating block. The mixture was diluted with water and extracted with ethyl acetate three times. The combined organic layers were dried using a water-resistant filter and the filtrate was concentrated under reduced pressure. The crude material was purified by flash chromatography using a silica column, gradient hexane/ethyl acetate 12-100%. The obtained product fractions were concentrated and the residue was suspended in a mixture of 10 mL hexane and 1 mL tert-butyl methyl ether. The precipitated product was filtered. The filter cake was washed with hexane and dried under vacuo to give 51.0 mg (90 % purity, 35 % yield) of the title compound. LC-MS (Method 2): R, = 1.12 min; MS (ESIpos): m/z = 370 [M+H]+ 1H-NMR (400 MHz, DMSO-d6) delta [ppm]: 1.172 (0.48), 1.987 (0.76), 2.518 (1.80), 2.523 (1.13), 5.306 (5.02), 5.419 (16.00), 6.591 (1.05), 6.596 (1.16), 6.601 (1.20), 6.607 (1.22), 6.61 1 (1.28), 6.617 (1.36), 6.622 (1.21), 6.628 (1.21), 6.870 (2.07), 6.875 (2.02), 6.891 (2.1 1), 6.897 (2.03), 7.063 (2.07), 7.084 (1.98), 7.091 (2.14), 7.1 12 (1.90), 7.545 (4.04), 7.555 (0.51), 7.566 (4.74), 7.745 (1.91), 7.750 (3.58), 7.756 (2.74), 7.760 (3.47), 7.764 (2.97), 7.766 (4.07), 7.771 (1.30), 1 1.205 (5.80).

Reference： [1]Patent: WO2019/25562,2019,A1 .Location in patent: Page/Page column 311; 312

38
[ 873566-75-7 ]
[ 1446144-04-2 ]
[ 2851988-26-4 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium phosphate; XPhos Pd G₂ In tetrahydrofuran; water at 25 - 90℃;	4-d.1; A.2 Step 1: To a solution of (S)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2- f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamide (100.0 mg, 250.1 µmol, 1.0 eq) in THF (1.6 mL) and H2O (0.4 mL) was added 3-amino-4-fluorophenyl)boronic acid (46.5 mg, 300.1 µmol, 1.2 eq), K3PO4 (106.2 mg, 500.1 µmol, 2.0 eq), Xphos Pd G2 (CAS : 1310584-14-5, 19.7 mg, 25.0 µmol, 0.1 eq) at 25 °C and the mixture was stirred at 90 °C for 10 hours. The residue was diluted with water (6 mL) and extracted with ethyl acetate (3 x 2 mL). The combined organic layers were washed with brine (6 mL), dried over sodium sulfate, filtered and concentrated under reduced pressure to give (S)-2-(4-(3'-amino-4'- fluoro-[1,1'-biphenyl]-4-yl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6- yl)acetamide, which was used in the next step without purification.
	With potassium phosphate; XPhos Pd G₂ In tetrahydrofuran; water at 25 - 90℃;	4-d.1; A.2 Step 1: To a solution of (S)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2- f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamide (100.0 mg, 250.1 µmol, 1.0 eq) in THF (1.6 mL) and H2O (0.4 mL) was added 3-amino-4-fluorophenyl)boronic acid (46.5 mg, 300.1 µmol, 1.2 eq), K3PO4 (106.2 mg, 500.1 µmol, 2.0 eq), Xphos Pd G2 (CAS : 1310584-14-5, 19.7 mg, 25.0 µmol, 0.1 eq) at 25 °C and the mixture was stirred at 90 °C for 10 hours. The residue was diluted with water (6 mL) and extracted with ethyl acetate (3 x 2 mL). The combined organic layers were washed with brine (6 mL), dried over sodium sulfate, filtered and concentrated under reduced pressure to give (S)-2-(4-(3'-amino-4'- fluoro-[1,1'-biphenyl]-4-yl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6- yl)acetamide, which was used in the next step without purification.
	With potassium phosphate; XPhos Pd G₂ In tetrahydrofuran; water at 25 - 90℃;	4-d.1; A.2 Step 1: To a solution of (S)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2- f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamide (100.0 mg, 250.1 µmol, 1.0 eq) in THF (1.6 mL) and H2O (0.4 mL) was added 3-amino-4-fluorophenyl)boronic acid (46.5 mg, 300.1 µmol, 1.2 eq), K3PO4 (106.2 mg, 500.1 µmol, 2.0 eq), Xphos Pd G2 (CAS : 1310584-14-5, 19.7 mg, 25.0 µmol, 0.1 eq) at 25 °C and the mixture was stirred at 90 °C for 10 hours. The residue was diluted with water (6 mL) and extracted with ethyl acetate (3 x 2 mL). The combined organic layers were washed with brine (6 mL), dried over sodium sulfate, filtered and concentrated under reduced pressure to give (S)-2-(4-(3'-amino-4'- fluoro-[1,1'-biphenyl]-4-yl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6- yl)acetamide, which was used in the next step without purification.

Reference： [1]Current Patent Assignee: PLEXIUM INC - WO2022/221786, 2022, A2 Location in patent: Paragraph 0447; 0477
[2]Current Patent Assignee: PLEXIUM INC - WO2022/221786, 2022, A2 Location in patent: Paragraph 0447; 0477
[3]Current Patent Assignee: PLEXIUM INC - WO2022/221786, 2022, A2 Location in patent: Paragraph 0476; 0447; 0477

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Ghs Precautionary Statements

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Code	Phrase
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Code	Phrase
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P321
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P330	Rinse mouth.
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P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
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P378
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P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H204	Fire or projection hazard
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H221	Flammable gas
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H223	Flammable aerosol
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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H242	Heating may cause a fire
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H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
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H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
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H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
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H351	Suspected of causing cancer
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H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
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

[ CAS No. 873566-75-7 ] {[proInfo.proName]}

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[ 873566-75-7 ] Synthesis Path-Upstream 1~4

[ 873566-75-7 ] Synthesis Path-Downstream 1~38

Related Functional Groups of [ 873566-75-7 ]

Fluorinated Building Blocks

Organoboron

Aryls

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[ 873566-75-7 ]