[ CAS No. 313546-19-9 ] {[proInfo.proName]}

Name: 313546-19-9|3-Cyano-2-methylphenylboronic acid|97%
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Quality Control of [ 313546-19-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 313546-19-9 ]

SDS Specification

Alternatived Products of [ 313546-19-9 ]

Product Details of [ 313546-19-9 ]

CAS No. :	313546-19-9	MDL No. :	MFCD18394417
Formula :	C₈H₈BNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FBHYTUYMTRDCOI-UHFFFAOYSA-N
M.W :	160.97	Pubchem ID :	22591273
Synonyms :

Calculated chemistry of [ 313546-19-9 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.95
TPSA :	64.25 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	-0.45
Log Po/w (MLOGP) :	-0.03
Log Po/w (SILICOS-IT) :	-0.32
Consensus Log Po/w :	0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	3.1 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (Ali) :	-1.84
Solubility :	2.3 mg/ml ; 0.0143 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	2.86 mg/ml ; 0.0178 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Safety of [ 313546-19-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 313546-19-9 ]

* 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 [ 313546-19-9 ]

[ 313546-19-9 ] Synthesis Path-Downstream 1~8

1
[ 444721-66-8 ]
[ 313546-19-9 ]
[ 760206-09-5 ]

Yield	Reaction Conditions	Operation in experiment
	In 2-[(7bR,11aS)-1,2,7b,8,9,10,11,11a-octahydro-4H-pyrido[4,3-b][1,4]thiazepino[6,5,4-hi]indol-6-yl]benzaldehyde, trifluoroacetic Acid Salt;	Example 24 3-[(7bR,11aS)-1,2,7b,8,9,10,11,11a-octahydro-4H-pyrido[4,3-b][1,4]thiazepino[6,5,4-hi]indol-6-yl]-2-methylbenzonitrile, Trifluoroacetic Acid Salt Using <strong>[313546-19-9]2-methyl-3-cyanophenyl boronic acid</strong> and following the procedures in EXAMPLE 7, tert-butyl (7bR,11aS)-6-bromo-1,2,7b,10,11,11a-hexahydro-4H-pyrido[4,3-b][1,4]thiazepino[6,5,4-hi]indole-9(8H)-carboxylate was converted into the title compound of EXAMPLE 24. 1H NMR (CDCl3): delta 9.50 (broad s, 1H), 9.25 (broad s, 1H), 7.60-7.55 (m, 1H), 7.39-7.34 (m, 1H), 7.28 (t, 1H, J=7.7 Hz), 6.88 (s, 1H), 6.84 (d, 1H, J=1.5 Hz), 3.81 (ABq, 2H, JAB=15.7 Hz), 3.63-3.50 (m, 3H), 3.38-3.10 (m, 4H), 2.93-2.85 (m, 1H), 2.2.75-2.63 (m, 1H), 2.44 (s, 3H), 2.35-2.18 (m, 3H). LRMS (ES+) 362.3 (M+H)+.
	In 2-[(7bR,11aS)-1,2,7b,8,9,10,11,11a-octahydro-4H-pyrido[4,3-b][1,4]thiazepino[6,5,4-hi]indol-6-yl]benzaldehyde, trifluoroacetic Acid Salt;	Example 24 3-[(7bR,11aS)-1,2,7b,8,9,10,11,11a-octahydro-4H-pyrido[4,3-b][1,4]thiazepino[6,5,4-hi]indol-6-yl]-2-methylbenzonitrile, trifluoroacetic acid salt Using <strong>[313546-19-9]2-methyl-3-cyanophenyl boronic acid</strong> and following the procedures in EXAMPLE 7, tert-butyl (7bR,11aS)-6-bromo-1,2,7b,10,11,11a-hexahydro-4H-pyrido[4,3-b][1,4]thiazepino[6,5,4-hi]indole-9(8H)-carboxylate was converted into the title compound of EXAMPLE 24. 1H NMR (CDCl3): delta 9.50 (broad s, 1H), 9.25 (broad s, 1H), 7.60-7.55 (m, 1H), 7.39-7.34 (m, 1H), 7.28 (t, 1H, J=7.7 Hz), 6.88 (s, 1H), 6.84 (d, 1H, J=1.5 Hz), 3.81 (ABq, 2H, JAB=15.7 Hz), 3.63-3.50 (m, 3H), 3.38-3.10 (m, 4H), 2.93-2.85 (m, 1H), 2.2.75-2.63 (m, 1H), 2.44 (s, 3H), 2.35-2.18 (m, 3H). LRMS (ES+): 362.3 (M+H)+.

Reference： [1]Patent: US2002/173503,2002,A1
[2]Patent: US2004/186094,2004,A1

2
[ 313546-19-9 ]
[ 1005-37-4 ]
[ 1612182-09-8 ]

Yield	Reaction Conditions	Operation in experiment
	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 90℃;Sealed tube;	Example 2583-[2-am ino-6-(methylamino)pyrimidin-4-yl]-2-methylbenzonitrile.A mixture of <strong>[1005-37-4]6-chloro-4-N-methylpyrimidine-2,4-diamine</strong> (24 mg, 0.15 mmol), (3-cyano-2-methylphenyl)boronic acid (29 mg, 0.18 mmol), potassium carbonate (41mg, 0.30 mmol) and palladium tetrakis(triphenylphosphine)palladium (0) (9 mg,0.008 mmol) in 1 ,4-dioxane (3 mL) and water (1 mL) was heated in a sealed tube at 900C overnight. The reaction mixture was concentrated and purified by preparative H PLC. LCMS [M+H] 240.
	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 90℃;Sealed tube;	Example 258 3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylbenzonitrile. A mixture of <strong>[1005-37-4]6-chloro-4-N-methylpyrimidine-2,4-diamine</strong> (24 mg, 0.15 mmol), (3- cyano-2-methylphenyl)boronic acid (29 mg, 0.18 mmol), potassium carbonate (41 mg, 0.30 mmol) and palladium tetrakis(triphenylphosphine)palladium (0) (9 mg, 0.008 mmol) in 1 ,4-dioxane (3 mL) and water (1 mL) was heated in a sealed tube at 90C overnight. The reaction mixture was concentrated and purified by preparative HPLC. LCMS [M+H]+ 240.

Reference： [1]Patent: WO2014/84778,2014,A1 .Location in patent: Page/Page column 155; 156
[2]Patent: WO2015/187089,2015,A1 .Location in patent: Page/Page column 154

3
[ 16400-72-9 ]
[ 313546-19-9 ]
3-(2-heptyl-6-oxo-3,6-dihydro-2H-pyran-4-yl)-2-methylbenzonitrile [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2019,vol. 141,p. 14889 - 14897

4
[ 16400-72-9 ]
[ 313546-19-9 ]
3-(2-heptyl-6-oxotetrahydro-2H-pyran-4-yl)-2-methylbenzonitrile [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2019,vol. 141,p. 14889 - 14897

5
[ 313546-19-9 ]
5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl trifluoromethanesulfonic acid [ No CAS ]
5-(3-cyano-2-methylphenyl)-2,3-bis(3,5-dimethylphenyl)pyrazine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
80%	With potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); tris(2,6-dimethoxyphenyl)phosphine; In water; toluene; for 7.5h;Inert atmosphere;	First, 2.15 g of 5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl trifluoromethanesulfonate, 0.95 g of <strong>[313546-19-9]3-cyano-2-methylphenylboronic acid</strong>, 3.76 g of tripotassium phosphate, 40 mL of toluene, and 4.0 mL of water were put into a three-neck flask, and the air in the flask was replaced with nitrogen. The mixture in the flask was degassed by being stirred under reduced pressure, 0.045 g of tris(dibenzylideneacetone)dipalladium(0) and 0.087 g of tris(2,6-dimethoxyphenyl)phosphine were added thereto, and the mixture was refluxed for 7.5 hours. After a certain period of time, extraction was performed with toluene. Then, purification by silica gel column chromatography using hexane: ethyl acetate = 5: 1 (volume ratio) as a developing solvent was performed, so that 1.57 g of a target pyrazine derivative Hdmdppr-m3CP (abbreviation) (white solid) was obtained in a yield of 80 %. Synthesis Scheme (e-l) of Step 1 is shown below.

Reference： [1]Patent: WO2020/53689,2020,A1 .Location in patent: Paragraph 0366; 0368; 0369

6
[ 313546-19-9 ]
5,6‐bis(3‐tert‐butyl‐5‐methylphenyl)pyrazin‐2‐yl trifluoromethanesulfonate [ No CAS ]
5-(3-cyano-2-methylphenyl)-2,3-bis(3-tert-butyl-5-methylphenyl)pyrazine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
93%	With potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); tris(2,6-dimethoxyphenyl)phosphine; In toluene; for 7.0h;Inert atmosphere; Reflux;	Next, 1.84 g of 2,3-bis(3-tert-butyl-5-methylphenyl)-5-trifluoromethanesulfonate pyrazine obtained in step 2 above,0.68g of 3-cyano-2-methylphenylboronic acid, 2.71g of tripotassium phosphate,Put 28mL of toluene and 2.8mL of water into a 200mL three-necked flask,Replace the air in the flask with nitrogen.By stirring in the flask under reduced pressure,For degassing,Then add 0.032g of tris(dibenzylideneacetone)dipalladium(0) (abbreviation: Pd2(dba)3)And 0.062g of tris(2,6-dimethoxyphenyl)phosphine (abbreviation: (2,6-MeOPh)3P),Reflux for 7 hours.After the specified time has elapsed, toluene is used for extraction.Then, it was purified by silica gel column chromatography with hexane:ethyl acetate=10:1 (volume ratio) as the developing solvent,In order to obtain the desired pyrazine derivative HtBumdppr-m3CP (yellow-white solid, the yield is 1.62 g, the yield is 93%).The synthesis scheme of step 3 is shown below.
93%	With potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); tris(2,6-dimethoxyphenyl)phosphine; In water; toluene; for 7.0h;Inert atmosphere; Reflux;	Next, 1.84 g of 2,3-bis(3-tert-butyl-5-methylphenyl)-5-triflatepyrazine obtained in Step 2, 0.68 g of 3-cyano-2-methylphenylboronic acid, 2.71 g of tripotassium phosphate, 28 mL of toluene, and 2.8 mL of water were put into a 200 mL three-neck flask, and the atmosphere in the flask was replaced with nitrogen. The mixture in the flask was degassed by being stirred under reduced pressure, 0.032 g of tris(dibenzylideneacetone)dipalladium(0) (abbreviation: Pd2(dba)3) and 0.062 g of tris(2,6-dimethoxyphenyl)phosphine (abbreviation: (2,6-MeOPh)3P) were added thereto, and the mixture was refluxed for seven hours. After a predetermined time elapsed, extraction was performed with toluene. Then, purification by silica gel column chromatography using hexane and ethyl acetate as a developing solvent in a volume ratio of 10:1 was performed, so that 1.62 g of a target pyrazine derivative HtBumdppr-m3CP (yellowish white solid) was obtained in a yield of 93%. The synthesis scheme of Step 3 is shown below.

Reference： [1]Patent: CN113105508,2021,A .Location in patent: Paragraph 0292; 0300-0301
[2]Patent: US2021/214381,2021,A1 .Location in patent: Paragraph 0334

7
[ 313546-19-9 ]
[ 502145-18-8 ]
3-(2-aminothiazol-4-yl)-2-methyl-benzonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With bis(tri-t-butylphosphine)palladium(0); potassium carbonate; In 1,4-dioxane; water; at 80℃;Inert atmosphere;	Bis(tri-te/f-butylphosphine)palladium(0) (29 mg, 0.06 mmol) was added to a degassed solution of 4-bromothiazol-2-amine (100 mg, 0.56 mmol), (3-cyano-2-methyl- phenyl)boronic acid (180 mg, 1.12 mmol) and potassium carbonate (154 mg, 1.12 mmol) in 1 ,4-dioxane (4 ml_) and water (0.8 ml_). The flask was evacuated and backfilled with nitrogen (x 3) and the reaction mixture was stirred at 80 C overnight. The resulting mixture was allowed to cool to room temperature and was partitioned between EtOAc and 70% brine. The organic layer was separated, washed with 70% brine, dried over Na2SC>4 and concentrated in vacuo. Purification by chromatography on silica eluting with a gradient of 2 to 5% MeOH in DCM afforded a brown solid which was triturated with Et2 (1683) 1H NMR (500 MHz, DMSO-d6) d 7.81 (d, J = 7.8 Hz, 1H), 7.74 (d, J = 7.6 Hz, 1H), 7.41 (t, J = 7.7 Hz, 1 H), 7.11 (s, 2H), 6.76 (s, 1H), 2.60 (s, 3H).
	With bis(tri-t-butylphosphine)palladium(0); potassium carbonate; In 1,4-dioxane; water; at 80℃;Inert atmosphere;	Bis(tri-te/f-butylphosphine)palladium(0) (29 mg, 0.06 mmol) was added to a degassed solution of 4-bromothiazol-2-amine (100 mg, 0.56 mmol), (3-cyano-2-methyl- phenyl)boronic acid (180 mg, 1.12 mmol) and potassium carbonate (154 mg, 1.12 mmol) in 1 ,4-dioxane (4 ml_) and water (0.8 ml_). The flask was evacuated and backfilled with nitrogen (x 3) and the reaction mixture was stirred at 80 C overnight. The resulting mixture was allowed to cool to room temperature and was partitioned between EtOAc and 70% brine. The organic layer was separated, washed with 70% brine, dried over Na2SC>4 and concentrated in vacuo. Purification by chromatography on silica eluting with a gradient of 2 to 5% MeOH in DCM afforded a brown solid which was triturated with Et2 (1683) 1H NMR (500 MHz, DMSO-d6) d 7.81 (d, J = 7.8 Hz, 1H), 7.74 (d, J = 7.6 Hz, 1H), 7.41 (t, J = 7.7 Hz, 1 H), 7.11 (s, 2H), 6.76 (s, 1H), 2.60 (s, 3H).

Reference： [1]Patent: WO2022/23772,2022,A1 .Location in patent: Paragraph 00394
[2]Patent: WO2022/23772,2022,A1 .Location in patent: Paragraph 00394

8
[ 313546-19-9 ]
3-(2-amino-5-bromo-thiazol-4-yl)-2-methyl-benzonitrile [ No CAS ]

Reference： [1]Patent: WO2022/23772,2022,A1

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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. 313546-19-9 ] {[proInfo.proName]}

Quality Control of [ 313546-19-9 ]

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Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

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Application In Synthesis of [ 313546-19-9 ]

[ 313546-19-9 ] Synthesis Path-Downstream 1~8

Related Functional Groups of [ 313546-19-9 ]

Organoboron

Aryls

Nitriles

Precautionary Statements-General

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Response

Storage

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Physical hazards

Health hazards

Environmental hazards

Inquiry

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[ 313546-19-9 ]