[ CAS No. 1029438-51-4 ]

Name: 1029438-51-4|(4-(3,5-Difluorophenoxy)phenyl)boronic acid|98%
Brand: Ambeed
SKU: A532123
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Quality Control of [ 1029438-51-4 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 1029438-51-4 ]

Product Details of [ 1029438-51-4 ]

CAS No. :	1029438-51-4	MDL No. :	MFCD14636486
Formula :	C₁₂H₉BF₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LIKIWPBJKMQKEP-UHFFFAOYSA-N
M.W :	250.01	Pubchem ID :	53216758
Synonyms :

Safety of [ 1029438-51-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P260-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1029438-51-4 ]

* 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 [ 1029438-51-4 ]

[ 1029438-51-4 ] Synthesis Path-Downstream 1~5

2
[ 1029438-51-4 ]
ethyl 7-[4-(tert-butoxycarbonyl)piperazin-1-yl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-b]pyridine-3-carboxylate [ No CAS ]
ethyl 7-[4-(tert-butoxycarbonyl)piperazin-1-yl]-2-[4-(3,5-difluorophenoxy)phenyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-b]pyridine-3-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
50%	With pyridine; copper (II) acetate In dichloromethane at 20℃; for 16h;	55.1 ethyl 7-[4-(tert-butoxycarbonyl)piperazin-1-yl]-2-[4-(3,5-difluorophenoxy)phenyl]-4,5,6,7- tetrahydro-2H-pyrazolo[4,3-b]pyridine-3-carboxylate To a solution of pyridine (0.093 mL, 1.14 mmol), [4-(3,5- difluorophenoxy)phenyl]boronic acid (0.286 g, 1.14 mmol, Intermediate X), and ethyl 7-[4- (tert-butoxycarbonyl)piperazin-1-yl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-b]pyridine-3- carboxylate (0.217 g, 0.572 mmol, Intermediate V) in dichloromethane (11 mL) was added copper(II) acetate (0.156 g, 0.858 mmol) at ambient temperature. The reaction mixture was stirred for 16 hours under an atmosphere of air. Saturated aqueous NH4Cl was added, and the resulting solution was filtered through diatomaceous earth. The filtrate was extracted with dichloromethane (3x). The combined organic layers were concentrated under reduced pressure, and the crude product was purified by silica gel chromatography (0-100% ethyl acetate in heptanes) to provide the title compound (0.168 g, 50%). MS (ESI) m/z: 583.7 [M+H]+.
50%	With pyridine; copper (II) acetate In dichloromethane at 20℃; for 16h;	55.1 ethyl 7-[4-(tert-butoxycarbonyl)piperazin-1-yl]-2-[4-(3,5-difluorophenoxy)phenyl]-4,5,6,7- tetrahydro-2H-pyrazolo[4,3-b]pyridine-3-carboxylate To a solution of pyridine (0.093 mL, 1.14 mmol), [4-(3,5- difluorophenoxy)phenyl]boronic acid (0.286 g, 1.14 mmol, Intermediate X), and ethyl 7-[4- (tert-butoxycarbonyl)piperazin-1-yl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-b]pyridine-3- carboxylate (0.217 g, 0.572 mmol, Intermediate V) in dichloromethane (11 mL) was added copper(II) acetate (0.156 g, 0.858 mmol) at ambient temperature. The reaction mixture was stirred for 16 hours under an atmosphere of air. Saturated aqueous NH4Cl was added, and the resulting solution was filtered through diatomaceous earth. The filtrate was extracted with dichloromethane (3x). The combined organic layers were concentrated under reduced pressure, and the crude product was purified by silica gel chromatography (0-100% ethyl acetate in heptanes) to provide the title compound (0.168 g, 50%). MS (ESI) m/z: 583.7 [M+H]+.

Reference： [1]Current Patent Assignee: ABBVIE INC - WO2022/132997, 2022, A1 Location in patent: Page/Page column 152
[2]Current Patent Assignee: ABBVIE INC - WO2022/132997, 2022, A1 Location in patent: Page/Page column 152

3
[ 1029438-51-4 ]
7-[4-(tert-butoxycarbonyl)piperazin-1-yl]-2-[4-(3,5-difluorophenoxy)phenyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-b]pyridine-3-carboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: pyridine; copper (II) acetate / dichloromethane / 16 h / 20 °C 2: lithium hydroxide monohydrate; lithium hydroxide monohydrate / tetrahydrofuran; methanol / 2 h / 50 °C

Reference： [1]Current Patent Assignee: ABBVIE INC - WO2022/132997, 2022, A1

4
[ 1029438-51-4 ]
tert-butyl 4-{3-carbamoyl-2-[4-(3,5-difluorophenoxy)phenyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-b]pyridin-7-yl}piperazine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: pyridine; copper (II) acetate / dichloromethane / 16 h / 20 °C 2: lithium hydroxide monohydrate; lithium hydroxide monohydrate / tetrahydrofuran; methanol / 2 h / 50 °C 3: ammonia hydrochloride; benzotriazol-1-ol; N-[3-(N,N-dimethylamino)-propyl]-N'-ethyl-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 1 h / 20 °C

Reference： [1]Current Patent Assignee: ABBVIE INC - WO2022/132997, 2022, A1

5
[ 1414356-41-4 ]
[ 1029438-51-4 ]

Yield	Reaction Conditions	Operation in experiment
96%	With sodium (meta)periodate In tetrahydrofuran; lithium hydroxide monohydrate at 20℃; for 16h;	[4-(3,5-difluorophenoxy)phenyl]boronic acid To a solution of 2-[4-(3,5-difluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2- dioxaborolane (24.6 g, 74.1 mmol) in tetrahydrofuran (80 mL) and water (20 mL) was added sodium periodate (63.4 g, 296 mmol). The cloudy solution was stirred for 16 h at room temperature. The reaction mixture was filtered through a plug of diatomaceous earth and sodium sulfate. The plug was washed with ethyl acetate, and the combined filtrates were concentrated under reduced pressure. The crude product was purified by a silica gel column and eluted with 25% ethyl acetate in hexanes, then 50% ethyl acetate to 1% methanol in dichloromethane to afford the title compound (17.8 g, 96 %). 1H NMR (400 MHz, dimethyl sulfoxide-d6) δ ppm 6.83 - 6.65 (m, 2H).7.04 - 6.95 (m, 1H), 7.07 (d, J = 8.3 Hz, 2H), 7.86 (d, J = 8.3 Hz, 2H).
96%	With sodium (meta)periodate In tetrahydrofuran; lithium hydroxide monohydrate at 20℃; for 16h;	[4-(3,5-difluorophenoxy)phenyl]boronic acid To a solution of 2-[4-(3,5-difluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2- dioxaborolane (24.6 g, 74.1 mmol) in tetrahydrofuran (80 mL) and water (20 mL) was added sodium periodate (63.4 g, 296 mmol). The cloudy solution was stirred for 16 h at room temperature. The reaction mixture was filtered through a plug of diatomaceous earth and sodium sulfate. The plug was washed with ethyl acetate, and the combined filtrates were concentrated under reduced pressure. The crude product was purified by a silica gel column and eluted with 25% ethyl acetate in hexanes, then 50% ethyl acetate to 1% methanol in dichloromethane to afford the title compound (17.8 g, 96 %). 1H NMR (400 MHz, dimethyl sulfoxide-d6) δ ppm 6.83 - 6.65 (m, 2H).7.04 - 6.95 (m, 1H), 7.07 (d, J = 8.3 Hz, 2H), 7.86 (d, J = 8.3 Hz, 2H).

Reference： [1]Current Patent Assignee: ABBVIE INC - WO2022/132997, 2022, A1 Location in patent: Page/Page column 92
[2]Current Patent Assignee: ABBVIE INC - WO2022/132997, 2022, A1 Location in patent: Page/Page column 92

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P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
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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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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
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
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
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H301	Toxic if swallowed
H302	Harmful if swallowed
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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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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
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H336	May cause drowsiness or dizziness
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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. 1029438-51-4 ]

Quality Control of [ 1029438-51-4 ]

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Product Details of [ 1029438-51-4 ]

Safety of [ 1029438-51-4 ]

Application In Synthesis of [ 1029438-51-4 ]

[ 1029438-51-4 ] Synthesis Path-Downstream 1~5

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