[ CAS No. 760989-61-5 ] {[proInfo.proName]}

Name: 760989-61-5|Methyl 2-acetamido-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate|97%
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SKU: A771918
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Quality Control of [ 760989-61-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 760989-61-5 ]

SDS Specification

Alternatived Products of [ 760989-61-5 ]

Product Details of [ 760989-61-5 ]

CAS No. :	760989-61-5	MDL No. :	MFCD22494597
Formula :	C₁₆H₂₂BNO₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WDCXANZEXWZEQK-UHFFFAOYSA-N
M.W :	319.16	Pubchem ID :	69201358
Synonyms :

Calculated chemistry of [ 760989-61-5 ]

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.51
TPSA :	73.86 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.179 mg/ml ; 0.000562 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.0657 mg/ml ; 0.000206 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.44
Solubility :	0.0116 mg/ml ; 0.0000363 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.07

Safety of [ 760989-61-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 760989-61-5 ]

* 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 [ 760989-61-5 ]

[ 760989-61-5 ] Synthesis Path-Downstream 1~10

1
[ 1241675-38-6 ]
[ 73183-34-3 ]
[ 760989-61-5 ]

Yield	Reaction Conditions	Operation in experiment
70%	With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; potassium acetate; tricyclohexylphosphine In 1,4-dioxane at 90℃; for 16h; Inert atmosphere;	166.2 Step 2: To a solution of methyl 2-acetamido-4-bromobenzoate (0.6 g, 2.21 mmol), bis(pinacolato)diboron ( 0.61 g, 2.435 mmol), KOAc (0.65g, 6.64 mmol) in 1,4-dioxane (15 mL) were added Pd2(dba)3 (60 mg, 0.066 mmol), P(Cy)3 (60 mg, 0.066 mmol) and the reaction mixture was heated at 90 °C for 16 h under argon. The reaction mixture was diluted with ethyl acetate and washed with water. The organic layer was dried over anhydrous Na2S04 and concentrated under reduced pressure to afford methyl 2-acetamido-4-(4,4,5,5- tetramethyl-l,3,2-dioxaborolan-2-yl)benzoate (600 mg, LC-MS 70%) as a green solid which was used in the next step without purification
56%	With potassium acetate In 1,4-dioxane at 85℃;	11C Example 11C 2-ACETVLAMINO-4- (4, 4,5, 5-TETRAMETLIYL-F 1, 3, 21DIOXABOROLAN-2-YL)-BENZOIC acid methyl ester To a solution of Example 11B (45.0 mg, 0.174 mmol) in CH2CL2/MEOH (2 mL/0.3 mL) was added TMSCHN2. After the disappearance of strong bubbling, the reaction mixture was concentrated. The crude methyl ester product was taken into the next step without purification. A mixture of the above crude product, Pd2 (dba) 3 (3.2 mg, 0.0034 MMOL), PCy3 (3.9 mg, 0.014 MMOL), KOAc (25.6 mg, 0.261 MMOL), and bis (PINACOLATO) DIBORON (53.0 mg, 0.209 mmol) in 1,4-dioxane (1.5 mL) was heated at 85 °C overnight in a capped vial. The solvent was evaporated and the residue was extracted with EtOAc, washed with brine, dried over MGS04, filtered, concentrated, and purified by flash chromatography eluted with hexane/EtOAc (8 : 2 to 7: 3) to give 31.0 mg (56%) of the desired product as off-white solid. MS (DCI/NH3) m/z: 320. 1 (M+H) + ; LH NMR (300 MHz, DMSO-D6) 8 1.31 (s, 12 H), 2.11 (s, 3 H), 3. 85 (s, 3 H), 7.45 (d, J=8. 82 Hz, 1 H), 7. 87 (d, J=7. 80 Hz, 1 H), 8. 42 (s, 1 H), 10.42 (s, 1 H).
	With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; potassium acetate; tricyclohexylphosphine In 1,4-dioxane at 90℃; for 16h; Inert atmosphere;	166.2 N-(5-(3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl)-2-(morpholine-4-carbonyl)phenyl)acetamide Step 2: To a solution of methyl 2-acetamido-4-bromobenzoate (0.6 g, 221 mmol), bis(pinacolato)diboron (0.61 g, 2.435 mmol), KOAc (0.65 g, 6.64 mmol) in 1,4-dioxane (15 mL) were added Pd2(dba)3 (60 mg, 0.066 mmol), P(Cy)3 (60 mg, 0.066 mmol) and the reaction mixture was heated at 90° C. for 16 h under argon. The reaction mixture was diluted with ethyl acetate and washed with water. The organic layer was dried over anhydrous Na2SO4 and concentrated under reduced pressure to afford methyl 2-acetamido-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (600 mg, LC-MS 70%) as a green solid which was used in the next step without purification.

Reference： [1]Current Patent Assignee: AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH - WO2013/147711, 2013, A1 Location in patent: Page/Page column 236
[2]Current Patent Assignee: ABBVIE INC - WO2004/80973, 2004, A1 Location in patent: Page 52
[3]Current Patent Assignee: AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH - US2014/371199, 2014, A1 Location in patent: Paragraph 0818

2
[ 760989-61-5 ]
[ 1464155-66-5 ]
[ 1464157-62-7 ]

Yield	Reaction Conditions	Operation in experiment
63%	With potassium phosphate; tetrakis(triphenylphosphine) palladium⁽⁰⁾ In 1,4-dioxane; water at 90℃;	166.3 Step 3: To a mixture of methyl 2-acetamido-4-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2- yl)benzoate (0.6 g, 1.87 mmol), 4-(6-bromoimidazo[l,2-a]pyridin-3-yl)benzonitrile (0.4 g, 1.34 mmol), K3P04 (0.57 g, mmol) in 1,4-dioxane (5 mL), and water (1 mL) was added Pd(PPh3)4 (40 mg) and the reaction mixture was heated at 90 °C for overnight and concentrated to give crude product. The crude product was purified by column chromatography (silica gel, eluent MeOH/CHCl3 3.5: 96.5) to afford methyl 2-acetamido-4- (3-(4-cyanophenyl)imidazo[l,2-a]pyridin-6-yl)benzoate (350 mg, 63%, LC-MS 85%)
	With potassium phosphate; tetrakis(triphenylphosphine) palladium⁽⁰⁾ In 1,4-dioxane; water at 90℃;	166.3 Example 166 To a mixture of methyl 2-acetamido-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (0.6 g, 1.87 mmol), 4-(6-bromoimidazo[1,2-a]pyridin-3-yl)benzonitrile (0.4 g, 1.34 mmol), K3PO4 (0.57 g, mmol) in 1,4-dioxane (5 mL), and water (1 mL) was added Pd(PPh3)4 (40 mg) and the reaction mixture was heated at 90° C. for overnight and concentrated to give crude product. The crude product was purified by column chromatography (silica gel, eluent MeOH/CHCl3 3.5: 96.5) to afford methyl 2-acetamido-4-(3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl)benzoate (350 mg, 63%, LC-MS 85%)

Reference： [1]Current Patent Assignee: AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH - WO2013/147711, 2013, A1 Location in patent: Page/Page column 236; 237
[2]Current Patent Assignee: AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH - US2014/371199, 2014, A1 Location in patent: Paragraph 0819

3
[ 135484-83-2 ]
[ 760989-61-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 4 h / 0 °C 2: potassium acetate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; tricyclohexylphosphine / 1,4-dioxane / 16 h / 90 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH - WO2013/147711, 2013, A1

4
[ 760989-61-5 ]
[ 1464157-65-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium phosphate / water; 1,4-dioxane / 90 °C 2: lithium hydroxide; water / tetrahydrofuran; ethanol / 2 h / 0 - 20 °C
	Multi-step reaction with 2 steps 1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium phosphate / water; 1,4-dioxane / 90 °C 2: water; lithium hydroxide / tetrahydrofuran; ethanol / 2 h / 0 - 20 °C

Reference： [1]Current Patent Assignee: AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH - WO2013/147711, 2013, A1
[2]Current Patent Assignee: AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH - US2014/371199, 2014, A1

5
[ 760989-61-5 ]
[ 1464152-27-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium phosphate / water; 1,4-dioxane / 90 °C 2.1: lithium hydroxide; water / tetrahydrofuran; ethanol / 2 h / 0 - 20 °C 3.1: 4-methyl-morpholine; HATU / N,N-dimethyl-formamide / 0.5 h / 20 °C 3.2: 20 °C
	Multi-step reaction with 3 steps 1.1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium phosphate / water; 1,4-dioxane / 90 °C 2.1: water; lithium hydroxide / tetrahydrofuran; ethanol / 2 h / 0 - 20 °C 3.1: 4-methyl-morpholine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 0.5 h / 20 °C 3.2: 20 °C

6
[ 760989-61-5 ]
[ 29274-24-6 ]
methyl 2-acetamido-4-(pyrazolo[1,5-a]pyrimidin-5-yl)benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
30%	With potassium phosphate; tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; water; at 90℃; for 16h;	To a mixture of methyl 2-acetamido-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (2.3 g, 7.18 mmol), <strong>[29274-24-6]5-chloropyrazolo[1,5-a]pyrimidine</strong> (1 g, 6.53 mmol), K3PO4 (2.77 g, 13.07 mmol) in 1,4-dioxane (20 mL) and water (2 mL) was added Pd(PPh3)4 (150 mg) and the reaction mixture was heated at 90 C. for 16 h. The reaction mixture was diluted with EtOAc and washed with water and brine solution. The organic layer was dried over anhydrous Na2SO4 and concentrated under reduced pressure to obtain the crude product. The crude product was purified by column chromatography (silica gel, eluent EtOAc/petroleum ether 50:50) to afford methyl 2-acetamido-4-(pyrazolo[1,5-a]pyrimidin-5-yl)benzoate (600 mg, 30%, LC-MS 98%) as a pale yellow solid. 1H NMR (400 MHz, CDCl3) delta 11.1.4 (s, 1H), 9.43 (s, 1H), 8.74 (d, J=7.6 Hz, 1H), 8.17 (d, J=8.1 Hz, 1H), 7.94 (d, J=1.6 Hz, 1H), 7.93-7.92 (m, 1H), 7.38 (d, J=7.6 Hz, 1H), 6.76 (s, 1H), 3.97 (s, 3H), 2.29 (s, 3H); MS (ESI) m/z 311 [M+H]+.

Reference： [1]Patent: US2014/371199,2014,A1 .Location in patent: Paragraph 0903

7
[ 760989-61-5 ]
methyl 2-acetamido-4-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium phosphate / water; 1,4-dioxane / 16 h / 90 °C 2: N-iodo-succinimide / acetonitrile / 2 h

Reference： [1]Current Patent Assignee: AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH - US2014/371199, 2014, A1

8
[ 760989-61-5 ]
methyl 2-acetamido-4-((E)-1-(4-cyanostyrylimino)allyl)benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium phosphate / water; 1,4-dioxane / 16 h / 90 °C 2: N-iodo-succinimide / acetonitrile / 2 h 3: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium phosphate / water; 1,4-dioxane / 16 h / 90 °C

Reference： [1]Current Patent Assignee: AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH - US2014/371199, 2014, A1

9
[ 760989-61-5 ]
2-acetamido-4-(3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium phosphate / water; 1,4-dioxane / 16 h / 90 °C 2: N-iodo-succinimide / acetonitrile / 2 h 3: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium phosphate / water; 1,4-dioxane / 16 h / 90 °C 4: water; lithium hydroxide / methanol; tetrahydrofuran / 5 h / 20 °C

Reference： [1]Current Patent Assignee: AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH - US2014/371199, 2014, A1

10
[ 760989-61-5 ]
N-(5-(3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl)-2-(morpholine-4-carbonyl)phenyl)acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1.1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium phosphate / water; 1,4-dioxane / 16 h / 90 °C 2.1: N-iodo-succinimide / acetonitrile / 2 h 3.1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium phosphate / water; 1,4-dioxane / 16 h / 90 °C 4.1: water; lithium hydroxide / methanol; tetrahydrofuran / 5 h / 20 °C 5.1: 4-methyl-morpholine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 0.5 h / 20 °C 5.2: 16 h / 20 °C

Reference： [1]Current Patent Assignee: AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH - US2014/371199, 2014, A1

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P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
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
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
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
H304	May be fatal if swallowed and enters airways
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
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
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. 760989-61-5 ] {[proInfo.proName]}

Quality Control of [ 760989-61-5 ]

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Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

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Application In Synthesis of [ 760989-61-5 ]

[ 760989-61-5 ] Synthesis Path-Downstream 1~10

Related Functional Groups of [ 760989-61-5 ]

Organoboron

Aryls

Amides

Esters

Amines

Precautionary Statements-General

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Disposal

Physical hazards

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[ 760989-61-5 ]