[ CAS No. 475272-13-0 ] {[proInfo.proName]}

Name: 475272-13-0|2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)acetonitrile|98%
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SKU: A156180
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Quality Control of [ 475272-13-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 475272-13-0 ]

SDS Specification

Alternatived Products of [ 475272-13-0 ]

Product Details of [ 475272-13-0 ]

CAS No. :	475272-13-0	MDL No. :	MFCD06795675
Formula :	C₁₄H₁₈BNO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KUWMNVDETFAUDB-UHFFFAOYSA-N
M.W :	259.11	Pubchem ID :	17750239
Synonyms :

Calculated chemistry of [ 475272-13-0 ]

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.97
TPSA :	51.48 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.178 mg/ml ; 0.000685 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.102 mg/ml ; 0.000395 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.0152 mg/ml ; 0.0000587 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.92

Safety of [ 475272-13-0 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 475272-13-0 ]

* 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 [ 475272-13-0 ]

[ 475272-13-0 ] Synthesis Path-Downstream 1~5

1
[ 269409-70-3 ]
[ 590-17-0 ]
[ 475272-13-0 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate In N,N-dimethyl-formamide at 0 - 20℃; for 1.5h;	25.A A suspension of 357 mg (1.6 mmol) of 4-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)phenol and 650 mg (4.7 mmol) of KaCOs in 5 ml DMF was cooled to 0 °C and treated with220 \|il (3.2 mmol) of bromoacetonitrile dropwise. The brown slurry was warmed to roomtemperature, stirred for 1.5 h, then was quenched with water (20 ml) and was extracted withbenzene (3X). The combined organic layers were dried over Na2SC>4, filtered, and the filtratewas concentrated and purified by chromatography on silica gel (hexanes : EtOAc, 17 : 3) togive the title compound. 'H-NMR (CDCl3) 5 1.34 (s, 12 H), 4.79 (s, 2 H), 6.96 (d, J=8.5Hz, 2H), 7.80 (d, J=8.5Hz, 2 H). Mass Spectrum (ESI) m/e = 260.2 (M+l, triplet).

Reference： [1]Current Patent Assignee: AMGEN INC - WO2006/4703, 2006, A2 Location in patent: Page/Page column 49

2
PdCl₂DPPF [ No CAS ]
[ 73183-34-3 ]
[ 243657-95-6 ]
[ 475272-13-0 ]

Yield	Reaction Conditions	Operation in experiment
80%	With potassium acetate In water; dimethyl sulfoxide	[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetonitrile (15) [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetonitrile (15) A solution of (4-iodophenoxy)acetonitrile (14e) (0.30 g, 1.16 mmol), bis(pinacolato)diboron (0.32 g, 1.27 mmol, 1.1 eqv), KOAc (0.34 g, 3.47 mmol, 3.0 eqv), and PdCl2dppf (5 mol %, 47 mg) in 4 ml of DMSO was stirred at 85° C. for 16 h. The mixture was added to H2O and extracted with CH2Cl2. The organic fractions were combined, back extracted with H2O, dried (MgSO4), filtered, and concentrated in vacuo. Column chromatography [Hexanes/EtOAc (2/1)] yielded 0.241 g of a white solid (80%): 1H NMR (400 MHz, CDCl3) δ1.34 (s, 12H), 4.79 (s, 2H), 6.97 (d, J=8.4 Hz, 2H), 7.81 (d, J=8.0 Hz, 2H); 13C NMR (125 MHz, CDCl3) δ24.85, 53.18, 83.80, 114.03, 114.89, 136.79, 158.89; HRMS (EI) Calcd for C14H18BNO3: 258.1416. Found 258.1412.

Reference： [1]Current Patent Assignee: YALE UNIVERSITY - US2003/8882, 2003, A1

3
[ 475272-13-0 ]
[ 434300-53-5 ]

Yield	Reaction Conditions	Operation in experiment
93%	With sodium hydroxide; sodium carbonate In 1,4-dioxane; methanol; 1,2-dimethoxyethane	3-[4'-(carboxymethoxy)-1,1'-biphenyl-4-yl)propanoic acid (4) 3-[4'-(carboxymethoxy)-1,1'-biphenyl-4-yl)propanoic acid (4) [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetonitrile (15) (55 mg, 0.21 mmol), 4-bromophenylhydrocinnamonitrile (44 mg, 0.21 mmol, 1 eqv), and Pd(PPh3)4 (5 mol %, 12 mg) were dissolved in 3 ml of DME. Na2CO3 (0.21 ml of 2 M aq solution, 0.42 mmol, 2 eqv) was added via syringe and the solution was stirred at 80° C. for 20 h. The reaction mixture was concentrated in vacuo and taken up in 2:1 H2O/CH2Cl2. The layers were separated and the water layer was extracted further with CH2Cl2. The combined organic fractions were dried (MgSO4), filtered, and concentrated in vacuo to yield a white solid. The crude solid was dissolved in 3/1 MeOH/dioxane. NaOH (1.5 ml of a 25% aq solution) was added and the mixture was stirred vigorously at 50° C. for 24 h. The solution was acidified to pH 1.0 with 1N HCl and extracted with EtOAc several times. The organics were combined, dried (MgSO4), filtered, and concentrated in vacuo to yield a white solid. This material was washed several times with CH2Cl2 to yield 59 mg of purified product (93%): 1H NMR (400 MHz, DMSO) δ2.56 (t, J=7.2 Hz, 2H), 2.84 (t, J=7.2 Hz, 2H), 4.71 (s, 2H), 6.98 (d, J=8.8 Hz, 2H), 7.28 (d, J=8.4 Hz, 2H), 7.52 (d, J=8.0 Hz, 2H), 7.56 (d, J=8.8 Hz, 2H); 13C NMR (125 MHz, DMSO) δ29.84, 35.07, 64.41, 114.75, 126.05, 127.46, 128.69, 132.66, 137.42, 139.37, 157.13, 170.10, 173.68; HRMS (EI) Calcd for C17H16O5: 300.0998. Found 300.1003.

Reference： [1]Current Patent Assignee: YALE UNIVERSITY - US2003/8882, 2003, A1

4
[ 475272-13-0 ]
[ 1246682-91-6 ]
[ 1246685-22-2 ]

Yield	Reaction Conditions	Operation in experiment
	With dmap; copper diacetate In acetonitrile at 80℃; for 96h; Molecular sieves;	93.1 Copper(II)acetate (26 mg), 4-cyanomethoxy-phenylboronic acid pinacol ester (CAS Reg. No. 475272-13-0, 38 mg), and DMAP (30 mg) were added to a solution of 5-[2-(2-chloro-4-hydroxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-1,3-dimethyl-1,3-dihydro-benzoimidazol-2-one (Example 85, 20 mg) in acetonitrile (3 ml). The mixture was stirred with molecular sieves under air atmosphere for 4 h at 80° C., and then filtered over Celite concentrated to an oil. The residue was purified by prep. HPLC (C18-column, solvent gradient 20-98% CH3CN in 0.1% HCOOH[aq]) to give the title compound (24 mg) as a white solid. MS (m/e)=546.1 [M+H+].

Reference： [1]Current Patent Assignee: ROCHE HOLDING AG - US2010/249124, 2010, A1 Location in patent: Page/Page column 57

Yield	Reaction Conditions	Operation in experiment
92%	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; potassium acetate In 1,4-dioxane for 18h; Inert atmosphere; Reflux;	2-11 3-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile General procedure: (3) Under a nitrogen gas atmosphere, at room temperature in 1,4-dioxane (10 mL) solution of 3- (4-bromo-2-chlorophenyl) propanenitrile (1.00 g), bis (pinacolato) diboron (1.14 g) , [1,1'-bis (diphenylphosphino) ferrocene] palladium (II) dichloride dichloromethane complex (1: 1) (167 mg) and successively added potassium acetate (0.80 g), was heated under reflux for 18 hours. The reaction solution was cooled to room temperature, the reaction mixture was poured into water and extracted with ethyl acetate. The organic layer was washed with saturated brine, dried over anhydrous magnesium sulfate, after filtration, concentrated under reduced pressure. The obtained residue was purified by silica gel column chromatography (hexane: ethyl acetate = 5: 1) to give the title compound (1.06 g, 89%) as a colorless solid.

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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H221	Flammable gas
H222	Extremely flammable aerosol
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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
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Health hazards
Code	Phrase
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H301	Toxic if swallowed
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H303	May be harmful if swallowed
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H310	Fatal in contact with skin
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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
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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

[ CAS No. 475272-13-0 ] {[proInfo.proName]}

Quality Control of [ 475272-13-0 ]

Related Doc. of [ 475272-13-0 ]

Product Details of [ 475272-13-0 ]

Calculated chemistry of [ 475272-13-0 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 475272-13-0 ]

Application In Synthesis of [ 475272-13-0 ]

[ 475272-13-0 ] Synthesis Path-Downstream 1~5

Related Functional Groups of [ 475272-13-0 ]

Organoboron

Aryls

Ethers

Esters

Nitriles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 475272-13-0 ]