439090-73-0|2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)benzo[d]oxazole| Ambeed

Structure of 439090-73-0

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Quality Control of [ 439090-73-0 ] Purity: 95% SDS Specification

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Product Details of [ 439090-73-0 ]

CAS No. :	439090-73-0
Formula :	C₁₉H₂₀BNO₃
M.W :	321.17
SMILES Code :	CC1(C)C(C)(C)OB(C2=CC=C(C3=NC4=CC=CC=C4O3)C=C2)O1
MDL No. :	N/A
InChI Key :	BAEPPSMSKKCZGG-UHFFFAOYSA-N
Pubchem ID :	59629071

Safety of [ 439090-73-0 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 439090-73-0 ] Show Less

Physicochemical Properties

Num. heavy atoms	24
Num. arom. heavy atoms	15
Fraction Csp3	0.32
Num. rotatable bonds	2
Num. H-bond acceptors	4.0
Num. H-bond donors	0.0
Molar Refractivity	95.92
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	44.49 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	0.0
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	4.41
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	3.79
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	2.56
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	3.3
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.81

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-4.94
Solubility	0.00369 mg/ml ; 0.0000115 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-5.06
Solubility	0.00279 mg/ml ; 0.00000867 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-7.01
Solubility	0.0000315 mg/ml ; 0.0000000979 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Poorly soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	Yes
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	Yes
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	Yes
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.13 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	1.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	3.48

Application In Synthesis of [ 439090-73-0 ]

* 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 [ 439090-73-0 ]

[ 439090-73-0 ] Synthesis Path-Downstream 1~31

1
2-[1-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-meth-(E)-ylidene]-amino}-phenol [ No CAS ]
[ 439090-73-0 ]

References: [1]Canadian Journal of Chemistry,2002,vol. 80,p. 31 - 40.

2
[ 95-55-6 ]
hydroxymethyl JandaJel^TM resin-bound 3-pyridyl ester [ No CAS ]
[ 439090-73-0 ]

References: [1]Canadian Journal of Chemistry,2002,vol. 80,p. 31 - 40.

3
[ 128376-64-7 ]
[ 439090-73-0 ]

References: [1]Canadian Journal of Chemistry,2002,vol. 80,p. 31 - 40.

4
[ 3164-13-4 ]
[ 73183-34-3 ]
[ 439090-73-0 ]

Yield	Reaction Conditions	Operation in experiment
99%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In toluene; for 4.0h;Reflux; Inert atmosphere;	2-(4-Bromophenyl)benzo[d]azole (10 parts), bis(pinacol)diboron (10.8 parts), potassium acetate (6.9 parts) and [1,1'-double ( Diphenylphosphino)ferrocene]palladium(II) chloride dichloride adduct (1.0 part) was mixed in toluene (500 parts), and stirred at reflux temperature for 4 hours under a nitrogen atmosphere.After the obtained reaction liquid was cooled to room temperature, 20 parts of tannin was added, and the mixture was stirred for 5 minutes.Then, by separating the solid fraction by filtration, and removing the solvent under reduced pressure,2-(Benzo[d]oxazol-2-yl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane pentane (11.4 parts, yield 99%).
90%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 100.0℃; for 8.0h;	After introducing 2-(4-bromophenyl)-benzoxazole (5 g, 18.2 mmol), bis(pinacolato)diboron (5.1 g, 20.1 mmol) and potassium acetate (5.4 g, 54.7 mmol) in 1,4-dioxane (182 ml, 0.1 M) and suspension stirring the result, Pd(dppf) Cl2 (260 mg, 0.36 mmol) was added thereto, and the result was heated and stirred for 8 hours at 1000 C. After the reaction solution was cooled to room temperature, H20 (100 ml) was added thereto, the result was stirred for 10 minutes and then extracted using THF. The water layer was removed, and the organic layer was treated with magnesium sulfate (Mg504) and then concentrated. The result was crystallized with ethanol (150 ml) and then filtered to obtain a compound of Chemical Formula A (5.3 g, yield 90%). MS: [M+H]=322
81%	With potassium acetate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,4-dioxane; at 85.0℃; for 48.0h;Inert atmosphere;	[0106] 2-(4-(4,4,5,5-tetramethyl-l ,3,2-dioxaborolan-2- yl)phenyl)benzo[d]oxazole (Compound 28): A mixture of 10 (4.45 g, 16 mmol), bis(pinacolate)diborane (4.09 g, 16.1 mmol), anhydrous potassium acetate (3.14 g, 32 mmol) and Pd(dppf)Cl2 (0.48 g, 0.66 mmol) in anhydrous 1,4-dioxane (80 mL) was degassed and the resulting mixture was heated at about 85 C for about 48 hours under argon. After cooling to room temperature, the mixture was poured into ethyl acetate (-200 mL) and filtered. The filtrate was absorbed on silica gel and purified by column chromatography (hexanes/ethyl acetate, 4:1) to give a white solid (Compound 28) (4.15 g, in 81% yield).

	With potassium acetate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,4-dioxane; at 100.0℃;	Intermediate 10 2-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole <n="29"/>Intermediate 9 (0.8 g), potassium acetate (0.86 g), bis(pinacolato)diboron (1.1 g) and PdCI2(dppf) (160 mg) were dissolved in anhydrous dioxane (16 ml_) and were heated at 1000C overnight. The reaction mixture was evaporated to dryness and the residue partitioned between water and DCM. The aqueous phase was separated and extracted twice with DCM. The combined organic phases were dried using a hydrophobic frit and evaporated to dryness. This was purified by ISCO Companion silica chromatography eluting with a gradient of ethyl acetate in cyclohexane to give the title compound. MS calcd for (C19H20BNO3 + H)+ : 322 MS found (electrospray) : (M+H)+ = 322
	With potassium acetate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,4-dioxane; for 48.0h;Inert atmosphere;	[0084] 2-(4-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2- yl)phenyl)benzo[d]oxazole (11): A mixture of 10 (4.45 g, 16 mmol), bis(pinacolate)diborane (4.09 g, 16.1 mmol), anhydrous potassium acetate (3.14 g, 32 mmol) and Pd(dppf)Cl2 (0.48 g, 0.66 mmol) in anhydrous 1,4-dioxane (80 mL) was degassed and heated at about 85 C for about 48 hours under argon. After cooling to room temperature, the mixture was poured into ethyl acetate (-200 mL) and filtered. The filtrate was absorbed on silica gel and purified by column chromatography (hexanes/ethyl acetate, 4: 1) to give a white solid (4.15 g, in 81% yield).

References: [1]Patent: TW2018/31491,2018,A .Location in patent: Paragraph 0090.
[2]Patent: US2018/40829,2018,A1 .Location in patent: Paragraph 0167; 0168; 0169.
[3]Patent: WO2011/8560,2011,A1 .Location in patent: Page/Page column 44.
[4]Patent: WO2007/88148,2007,A1 .Location in patent: Page/Page column 27-28.
[5]Patent: WO2011/34967,2011,A1 .Location in patent: Page/Page column 26.

5
methyl 5-bromo-2-[[(trans-4-methylcyclohexyl)carbonyl](1-methylethyl)amino]-3-thiophenecarboxylate [ No CAS ]
[ 439090-73-0 ]
methyl 5-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[[(trans-4-methylcyclohexyl)carbonyl](1-methylethyl)amino]-3-thiophenecarboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In water; N,N-dimethyl-formamide; at 100.0℃; for 5.0h;	Intermediate 13Methyl 5-[4-(1 ,3-benzoxazol-2-yl)phenyl]-2-[[(frans-4-methylcyclohexyl)carbonyl](1 - methylethyl)amino]-3-thiophenecarboxylateIntermediate 3 (150 mg), Intermediate 10 (167 mg), Pd(PPh3)4 (58 mg) and Na2CO3 (158 mg in aqueous solution) were dissolved in DMF (14 mL) and were heated at 1000C for 5 h.The reaction mixture was evaporated to dryness and the residue partitioned between water and DCM. The aqueous phase was separated and extracted twice more with DCM. The combined organic phases were dried using a hydrophobic frit and evaporated to dryness.This was purified by ISCO Companion silica chromatography eluting with a gradient of ethyl acetate in cyclohexane to give the title compound.MS calcd for (C30H32N2O4S + H)+ : 517 MS found (electrospray) : (M+H)+ = 517

References: [1]Patent: WO2007/88148,2007,A1 .Location in patent: Page/Page column 29.

6
(CH₃)2CC(CH₃)2O₂BC₆H₄CHNC₆H₄OH [ No CAS ]
[ 439090-73-0 ]

References: [1]Canadian Journal of Chemistry,2002,vol. 80,p. 31 - 40.

7
[ 1146340-38-6 ]
[ 73183-34-3 ]
[ 439090-73-0 ]

Yield	Reaction Conditions	Operation in experiment
81%	With potassium acetate;Pd(dppf)Cl2; In 1,4-dioxane;	2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)benzo[d]oxazole (Compound 28): A mixture of 10 (4.45 g, 16 mmol), bis(pinacolate)diborane (4.09 g, 16.1 mmol), anhydrous potassium acetate (3.14 g, 32 mmol) and Pd(dppf)Cl2 (0.48 g, 0.66 mmol) in anhydrous 1,4-dioxane (80 mL) was degassed and the resulting mixture was heated at about 85 C. for about 48 hours under argon. After cooling to room temperature, the mixture was poured into ethyl acetate (~200 mL) and filtered. The filtrate was absorbed on silica gel and purified by column chromatography (hexanes/ethyl acetate, 4:1) to give a white solid (Compound 28) (4.15 g, in 81% yield).

References: [1]Patent: US2010/326526,2010,A1 .

8
[ 586-75-4 ]
[ 439090-73-0 ]

References: [1]Patent: WO2011/8560,2011,A1 .
[2]Patent: WO2011/34967,2011,A1 .

9
[ 439090-73-0 ]
[ 202831-65-0 ]
[ 1259883-32-3 ]

Yield	Reaction Conditions	Operation in experiment
68%	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In tetrahydrofuran; water;Inert atmosphere; Reflux;	[0114] Compound 36: A mixture of 35 (1.40 g, 3.5 mmol), Compound 28(1.52 g, 3.85 mmol), Na2CO3 (1.32g, 12.5 mmol) and Pd(PPh3)4 (121 mg, 0.105 mmol) in THF/H2O (21 mL/12.5 mL) was degassed and the resulting mixture was heated at reflux overnight under argon atmosphere. After cooling to room temperature, the resulting mixture was poured into dichloromethane (150 mL), then washed with water (150 mL) and brine (150 mL). The organic phase was dried over Na2SO4, absorbed on silica gel, and purified with flash column chromatography (hexane/ethyl acetate 5:1 to 2:1, then dichoromethane as eluent). The product was collected and recrystallized from acetone/hexanes to give a solid (1.69g). It was recrystallized again in dichoromethane/ethyl acetate to give a solid (Compound 36) (1.4 g, 68% yield).

References: [1]Patent: WO2011/8560,2011,A1 .Location in patent: Page/Page column 48.

10
[ 148077-54-7 ]
[ 439090-73-0 ]
[ 1259883-10-7 ]

Yield	Reaction Conditions	Operation in experiment
93%	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In tetrahydrofuran; water; at 80.0℃;Inert atmosphere;	[0107] Compound 29: A mixture of Compound 28 (0.66 g, 2.05 mmol), Compound 22 (0.80 g, 1.87 mmol), Na2CO3 (0.708 g, 6.68 mmol) and Pd(PPh3)4 (0.065 g, 56.1 mmol) in THF/H2O (10 mL/6 mL) was degassed and the resulting mixture was heated at about 80 0C overnight under argon atmosphere. After cooling, the resulting mixture was poured into dichloromethane (100 mL) and washed with water (2x 200 mL) and brine (100 mL). The organic phase was collected, dried over Na2SO4, then purified by flash chromoatography (silica gel, hexanes/ethyl acetate 40: 1 to 9: 1) to give a solid (Compound 29) (0.936 g, in 93% yield).

References: [1]Patent: WO2011/8560,2011,A1 .Location in patent: Page/Page column 44.

11
[ 212385-73-4 ]
[ 439090-73-0 ]
[ 1259883-15-2 ]

Yield	Reaction Conditions	Operation in experiment
81%	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In tetrahydrofuran; water; at 85.0℃;Inert atmosphere;	[0109] Compound 31: A mixture of 9-(4'-bromobiphenyl-4-yl)-9H-carbazole (Compound 30) (1.6 g, 4.03 mmol), Compound 28 (1.42 g, 4.43 mmol), Na2CO3 (1.53 g, 14.39 mmol) and Pd(PPh3)4 (0.14 g, 0.121 mmol) in THF/H2O (24 mL/14 mL) was degassed and the resulting mixture was heated to about 85 0C overnight under argon atmosphere. After cooling, the resulting mixture was poured into dichloromethane (200 mL), and washed with water (2x 150 mL) and brine (150 mL). The organic phase was collected and dried over Na2SO4, and concentrated to form a grey precipitate. Filtration gave a filtrate (A) and solid, which was redissolved in chloroform (550 niL) and filter off suspended particles, the clear filtrate (B) was kept at -15 C overnight to form a white solid (1.19g). The filtrate (C) was combined with the Filtrate A and absorbed on silica gel, purified by flash chromatography (dichloromethane) give an additional 0.52 g solid. Both solids were combined and washed with hot ethyl acetate, and filtered to yield the product (Compound 31)(1.66g, 81% yield).

References: [1]Patent: WO2011/8560,2011,A1 .Location in patent: Page/Page column 45-46.

12
[ 615-36-1 ]
[ 439090-73-0 ]

References: [1]Patent: WO2011/8560,2011,A1 .
[2]Patent: WO2011/34967,2011,A1 .

13
[ 586-75-4 ]
[ 615-36-1 ]
[ 439090-73-0 ]

References: [1]Patent: US2011/62386,2011,A1 .

14
[ 3164-13-4 ]
[ 73183-34-3 ]
[ 357437-74-2 ]
[ 439090-73-0 ]

Yield	Reaction Conditions	Operation in experiment
	With KF; potassium acetate;Pd(dppf)Cl2; In 1,4-dioxane; dichloromethane; chloroform; ethyl acetate; N,N-dimethyl-formamide;	2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)benzo[d]oxazole (11): A mixture of 10 (4.45 g, 16 mmol), bis(pinacolate)diborane (4.09 g, 16.1 mmol), anhydrous potassium acetate (3.14 g, 32 mmol) and Pd(dppf)Cl2 (0.48 g, 0.66 mmol) in anhydrous 1,4-dioxane (80 mL) was degassed and heated at about 85 C. for about 48 hours under argon. After cooling to room temperature, the mixture was poured into ethyl acetate (~200 mL) and filtered. The filtrate was absorbed on silica gel and purified by column chromatography (hexanes/ethyl acetate, 4:1) to give a white solid (4.15 g, in 81% yield). Host-4 (12): A mixture of 3,6-dibromo-9-p-tolyl-9H-carbazole (2.62 g, 6.35 mmol), 10 (4.08 g, 12.7 mmol), Pd(dppf)Cl2 and KF (2.21 g, 38 mmol) in DMF (100 mL) was heated at about 120 C. under argon overnight. After the mixture was cooled to room temperature, it was poured into water (~200 mL) and filtered. The solid was collected and redissolved in chloroform (~200 mL). After the water was removed the chloroform solution was dried over Na2SO4. The chloroform solution was absorbed on silica gel, purified by column chromatography (with gradient of dichloromethane to dichloromethane/ethyl acetate 20:1), and recrystallized in dichloromethane to give a pale yellow crystalline solid (1.5 g, in 37% yield).

References: [1]Patent: US2011/62386,2011,A1 .

15
[ 439090-73-0 ]
[ 357437-74-2 ]
[ 1271754-01-8 ]

Yield	Reaction Conditions	Operation in experiment
37%	With potassium fluoride;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,2-dimethoxyethane;Inert atmosphere;	[0085] Host-4 (12): A mixture of 3,6-dibromo-9-p-tolyl-9H-carbazole (2.62 g, 6.35 mmol), 10 (4.08 g, 12.7 mmol), Pd(dppf)Cl2 and KF (2.21 g, 38 mmol) in DMF (100 mL) was heated at about 120 C under argon overnight. After the mixture was cooled to room temperature, it was poured into water (-200 mL) and filtered. The solid was collected and redissolved in chloroform (-200 mL). After the water was removed the chloroform solution was dried over Na2S04. The chloroform solution was absorbed on silica gel, purified by column chromatography (with gradient of dichloromethane to dichloromethane/ethyl acetate 20: 1), and recrystallized in dichloromethane to give a pale yellow crystalline solid (1.5 g, in 37% yield).

References: [1]Patent: WO2011/34967,2011,A1 .Location in patent: Page/Page column 26-27.

16
[ 95-55-6 ]
[ 128376-64-7 ]
[ 439090-73-0 ]

References: [1]Canadian Journal of Chemistry,2002,vol. 80,p. 31 - 40.

17
[ 1407504-40-8 ]
[ 439090-73-0 ]
[ 1383795-72-9 ]

Yield	Reaction Conditions	Operation in experiment
87%	With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In tetrahydrofuran; water; at 90.0℃; for 12.0h;	18.0 g (38.6 mmol) of the intermediate product (N), 14.9 g (46.4 mmol) of <strong>[439090-73-0]2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-phenyl)benzooxazole</strong>, and 1.3 g (1.2 mmol) of tetrakis(triphenylphosphine)palladium [Pd(PPh3)4] were dissolved in 360 ml of a tetrahydrofuran (THF) solvent. A solution in which 21.4 g (154.5 mmol) of potassium carbonate (K2CO3) was dissolved in 180 ml of water was added thereto, and then they were reacted at 90 C. for 12 hours. The solvent was removed under a reduced pressure, and the reaction product was rinsed with water and methanol. The residues were recrystallized with toluene, precipitated crystals were separated by a filter, rinsed with toluene, and dried to provide a white solid of a compound in 21.0 g (yield: 87%). (calculation value: 624.73, measurement value: MS[M+1] 625.03)

References: [1]Patent: US2012/280613,2012,A1 .Location in patent: Page/Page column 286.

18
7-(4-bromophenyl)dibenzo[c,h]acridine [ No CAS ]
[ 439090-73-0 ]
C₄₀H₂₄N₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In water; toluene; at 95.0℃; for 48.0h;	6 (3 g, 6.9 mmol), 1-phenyl-2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-benzo[d]imidazole (3.3 g, 10.36 mmol), Palladium tetrakis triphenylphoshine (1.2 g) and 30 mL of a 1M potassium carbonate solution in water were introduced in a flask together with 100 mL toluene. This mixture is stirred at 95 C. during 48 hours before being let cooled to room temperature and filtered with a paper filter. The solid is then washed with toluene, and the obtain grey solid is dissolved in 500 ml of hot (150 C.) xylene, this suspension is filtered over a celite pad and the volatiles are then removed by rotary evaporation. The obtained solid is then dried in a vacuum oven. Yield: 2.4 g (65%).HPLC: >98%

References: [1]Patent: JP2017/25072,2017,A .Location in patent: Paragraph 0128-0131.

19
C₂₇H₁₈BrN₃ [ No CAS ]
[ 439090-73-0 ]
C₄₀H₂₆N₄O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
48%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In ethanol; toluene;Reflux;	A 500 mL flask was charged with 5.0 g (0.011 mol) of intermediate (3)Int.22 3.5 g (0.011 mol) of Pd (PPh3) 4, 0.4 g (0.323 mmol) of Pd (PPh3) 4 and 200 mL of toluene were added to the solution. 100 mL of ethanol and 100 mL of K2CO3 2.2 (0.016 mol) And the mixture was stirred for 7 hours. After the reaction was completed, the reaction mixture was cooled to room temperature, water was added thereto, followed by extraction with DCM. The organic phase was dried over anhydrous MgSO4, The residue was purified by silica gel column chromatography to obtain 3.0 g (yield: 48%) of Compound 4-68 (WS15-30-266) as a white solid.
48%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In ethanol; water; toluene; for 7.0h;Reflux;	A 500 mL flask was charged with 5.0 g (0.011 mol) of intermediate (3) Int.22 3.5 g (0.011 mol),0.4 g (0.323 mmol) of Pd (PPh3) 4,toluene (200 mL), stir with 100 mL of ethanol,100 mL of K2CO3 2.2 (0.016 mol) / H2O was added,And the mixture was stirred under reflux for 7 hours.After the reaction was completed, the reaction mixture was cooled to room temperature, water was added thereto, followed by extraction with DCM. The organic phase was dried over anhydrous MgSO4,The residue was purified by silica gel column chromatography to obtain 3.0 g (yield: 48%) of Compound 4-68 (WS15-30-266) as a white solid.

References: [1]Patent: KR2017/72856,2017,A .Location in patent: Paragraph 0282-0286.
[2]Patent: KR2017/58618,2017,A .Location in patent: Paragraph 0211-0214.

20
4-([1,1'-biphenyl]-4-yl)-6-(2-bromophenyl)-2-phenylpyrimidine [ No CAS ]
[ 439090-73-0 ]
C₄₁H₂₇N₃O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
46.9%	With palladium diacetate; potassium carbonate; In water; toluene; at 90.0℃; for 12.0h;	4.0 g (8.63 mmol) of Intermediate (8) and 3.05 g (9.50 mmol) of Int.22,Pd (OAc) 2 194 mg (864) and2 N aq. To 56 mL (112.2 mmol) of K2CO3 was added 86 mL of toluene and the mixture was stirred at 90 DEG C for 12 hours.After the temperature of the reaction mixture was lowered to room temperature, 150 mL of dichloromethane and 60 mL of water were added to separate the organic layer, and the organic layer was washed with water and concentrated under reduced pressure.The resulting reaction mixture was purified by silica gel column chromatography to obtain 2.34 g (yield: 46.9%) of a white solid compound 4-117 (WS15-30-265).

References: [1]Patent: KR2017/58619,2017,A .Location in patent: Paragraph 0221-0224.

21
4-([1,1′-biphenyl]-4-yl)-6-(4-bromophenyl)-2-phenylpyrimidine [ No CAS ]
[ 439090-73-0 ]
C₄₁H₂₇N₃O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
46.9%	With palladium diacetate; potassium carbonate; In water; toluene; at 90.0℃; for 12.0h;	4.0 g (8.63 mmol) of intermediate (2) andInt. 22 3.05 g (9.50 mmol) of 194 mg (864) of Pd (OAc) 2 and 2 N aq. To 56 mL (112.2 mmol) of K2CO3 was added 86 mL of toluene and the mixture was stirred at 90 for 12 hours.After the temperature of the reaction mixture was lowered to room temperature,After separation by adding 150 mL of dichloromethane and 60 mL of water, the organic layer was washed with water and concentrated under reduced pressure. The obtained reaction mixture was purified by silica gel column chromatography to obtain 2.34 g (yield: 46.9%) of a white solid compound 4-142 (WS15-30-269).

References: [1]Patent: KR2017/58619,2017,A .Location in patent: Paragraph 0229-0232.

22
[ 103068-20-8 ]
[ 439090-73-0 ]
C₃₁H₂₁NO [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
76%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; for 8.0h;Reflux;	After the compound of Chemical Formula A (10 g, 31.1 mmol) and 1-bromo-3,5-diphenylbenzene (9.6 g, 31.1 mmol) were suspension stirred in THF (310 ml), K2C03 (8.6 g, 62.3 mmol) dissolved in H20 (100 ml), and then tetrakis (triphenylphosphine) palladium(0) (720 mg, 0.62 mmol) were added thereto, and the result was refluxed for 8 hours. Afier the reaction was complete, the temperature was lowered to room temperature, the water layer was removed, and the organic layer was treated with magnesium sulfate (Mg504) and then filtered. The solution was vacuum concentrated under reduced pressure, and colunm purified with a ratio of THF/Hexane=1/3 to obtain a compound of Chemical Formula 1-4 (10 g, yield: 76%). MS: [M+H]=424

References: [1]Patent: US2018/40829,2018,A1 .Location in patent: Paragraph 0173; 0174; 0175.

23
2,4‐bis([1,1'‐biphenyl]‐4‐yl})‐6‐chloro‐1,3,5‐triazine [ No CAS ]
[ 439090-73-0 ]
C₄₀H₂₆N₄O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; for 8.0h;Reflux;	General procedure: After the compound of Chemical Formula A (10 g, 31.1 mmol) and 1-bromo-3,5-diphenylbenzene (9.6 g, 31.1 mmol) were suspension stirred in THF (310 ml), K2C03 (8.6 g, 62.3 mmol) dissolved in H20 (100 ml), and then tetrakis (triphenylphosphine) palladium(0) (720 mg, 0.62 mmol) were added thereto, and the result was refluxed for 8 hours. Afier the reaction was complete, the temperature was lowered to room temperature, the water layer was removed, and the organic layer was treated with magnesium sulfate (Mg504) and then filtered. The solution was vacuum concentrated under reduced pressure, and colunm purified with a ratio of THF/Hexane=1/3 to obtain a compound of Chemical Formula 1-4 (10 g, yield: 76%). MS: [M+H]=424

References: [1]Patent: US2018/40829,2018,A1 .Location in patent: Paragraph 0173; 0174; 0175; 0176; 0177; 0178.

24
[ 1221237-83-7 ]
[ 439090-73-0 ]
C₄₈H₂₉N₃O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
80%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; for 8.0h;Reflux;	After the compound of Chemical Formula A (10 g,31.1 mmol) and 2,6-dibromo-N-(2-naphthyl)carbazole (7.0 g, 15.6 mmol) were suspension stirred in THF (310 ml), K2C03 (8.6 g, 62.3 mmol) dissolved in H20 (100 ml), and then tetrakis(triphenylphosphine) palladium(0) (720 mg, 0.62 mmol) were added thereto, and the result was refluxed for 8 hours. After the reaction was complete, the temperature was lowered to room temperature, the water layer was removed, and the organic layer was treated with magnesium sulfate (MgSO4) and then filtered. The solution was vacuum concentrated under reduced pressure, and column purified with a ratio of THF/Hexane=1/2 to obtain a compound of Chemical Formula 1-51 (8.7 g, yield: 80%).MS: [M+H]=680

References: [1]Patent: US2018/40829,2018,A1 .Location in patent: Paragraph 0194; 0195; 0196.

25
[ 900806-57-7 ]
[ 439090-73-0 ]
2,7-bis(4-(benzo[d]oxazol-2-yl)phenyl)[1]benzothieno[3,2-b][1]benzothiophene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
57%	With potassium phosphate; tetrakis(triphenylphosphine) palladium(0); In water; N,N-dimethyl-formamide; at 80.0℃; for 5.0h;Inert atmosphere;	Water (11 parts), 2,7-diiodo[1]benzothieno[3,2-b][1]benzothiophene (4.9 parts) synthesized by the method described in Japanese Patent No. 4945757,2-(Benzo[d]oxazol-2-yl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane pentane (8.0 parts) obtained in Step ),Tripotassium phosphate (34 parts) and hydrazine (triphenylphosphine) palladium (0.8 parts) were mixed in DMF (430 parts), and stirred at 80 C for 5 hours under a nitrogen atmosphere.After cooling the obtained reaction liquid to room temperature, water (430 parts) was added, and the solid fraction was separated by filtration.By purifying the obtained solid fraction with acetone and purifying it after sublimation,The compound (3.6 parts, yield 57%) represented by No. 30 of the above specific example was obtained.

References: [1]Patent: TW2018/31491,2018,A .Location in patent: Paragraph 0090; 0091.

26
C₂₇H₁₆ClN₅O [ No CAS ]
[ 439090-73-0 ]
C₄₀H₂₄N₆O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
58.7%	With potassium phosphate; palladium diacetate; In N,N-dimethyl-formamide; at 150.0℃;Inert atmosphere;	In a 250 mL three-necked flask, nitrogen gas was introduced, and 0.01 mol of intermediate E1, 150 ml of DMF, and 0.015 mol were added.Body B1, 0.0001 mol of palladium acetate, stirred, then added 0.01 mol of K3PO4 aqueous solution, heated to 150 C, refluxed for 24 hours, sampled the plate, and the reaction was completed.It is naturally cooled, extracted with 200 ml of dichloromethane, and the layers are separated. The extract is dried over anhydrous sodium sulfate, filtered, and the filtrate is evaporated to silicaThe HPLC purity was 99.3%, and the yield was 58.7%.

References: [1]Patent: CN109206420,2019,A .Location in patent: Paragraph 0160; 0161; 0164; 0165.

27
[ 20354-40-9 ]
[ 439090-73-0 ]
C₄₇H₂₈N₆O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
53.6%	With potassium phosphate; palladium diacetate; In water; N,N-dimethyl-formamide; at 150.0℃; for 24.0h;Inert atmosphere;	In a 250mL three-neck bottle,Passing nitrogen,Add 0.01 mol of intermediate A1,150ml of DMF, 0.03molRaw material B1,0.0002 mol of palladium acetate, stirred, then added 0.02 mol of K3PO4 aqueous solution, heated to 150 C, refluxed for 24 hours, sampling the plate, the reaction was complete. It is naturally cooled, extracted with 200 ml of dichloromethane, and the layers are separated. The extract is dried over anhydrous sodium sulfate, filtered, and the filtrate is evaporated to dryness.The HPLC purity was 99.2%, and the yield was 53.6%.

References: [1]Patent: CN109206420,2019,A .Location in patent: Paragraph 0122-0125.

28
C₃₃H₂₀ClN₉ [ No CAS ]
[ 439090-73-0 ]
C₄₆H₂₈N₁₀O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
60.8%	With potassium phosphate; palladium diacetate; In water; N,N-dimethyl-formamide; at 150.0℃; for 24.0h;Inert atmosphere;	In a 250 mL three-necked flask, nitrogen gas was introduced, 0.01 mol of intermediate A12, 150 ml of DMF, 0.012 mol of raw material B1, 0.0001 mol of palladium acetate, and stirred, and then 0.012 mol of K3PO4 aqueous solution was added thereto, and the mixture was heated to 150 C, and refluxed for 24 hours.When the plate is sampled, the reaction is complete. Naturally cooled, extracted with 200 ml of dichloromethane, layered, and the extract was dried over anhydrous sodium sulfateDrying, filtration, and rotary evaporation of the filtrate were purified by silica gel column to give the desired product. The HPLC purity was 99.4% and the yield was 60.8%.

References: [1]Patent: CN109206420,2019,A .Location in patent: Paragraph 0153-0156.

29
C₁₅H₉Cl₂N [ No CAS ]
[ 439090-73-0 ]
C₄₁H₂₅N₃O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
67.2%	With potassium phosphate; palladium diacetate; In N,N-dimethyl-formamide; at 150.0℃; for 24.0h;Inert atmosphere;	In a 250 mL three-necked flask, nitrogen gas was introduced, 0.01 mol of intermediate A2, 150 ml of DMF, 0.03 mol of intermediate B1, 0.0002 mol of palladium acetate were added, stirred, and then 0.02 mol of K3PO4 aqueous solution was added, heated to 150 C, refluxed for 24 hours, and sampled. Point plate, the reaction is complete. It is naturally cooled, extracted with 200 ml of dichloromethane, and the layers are separated. The extract is dried over anhydrous sodium sulfate, filtered, and the filtrate is evaporated to silicaThe HPLC purity was 99.1%, and the yield was 67.2%.

References: [1]Patent: CN110229145,2019,A .Location in patent: Paragraph 0124; 0125; 0126; 0127.

30
[ 25297-51-2 ]
[ 439090-73-0 ]
C₃₇H₂₃N₃O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
64.7%	With potassium phosphate; palladium diacetate; In N,N-dimethyl-formamide; at 150.0℃; for 24.0h;Inert atmosphere;	In a 250 mL three-necked flask, nitrogen gas was introduced, 0.01 mol of intermediate A1, 150 ml of DMF, 0.03 mol of intermediate B1, 0.0002 mol of palladium acetate were added, stirred, and then 0.02 mol of K3PO4 aqueous solution was added, heated to 150 C, refluxed for 24 hours, and sampled. Point plate, the reaction is complete. It is naturally cooled, extracted with 200 ml of dichloromethane, and the layers are separated. The extract is dried over anhydrous sodium sulfate, filtered, and the filtrate is evaporated to silicaThe HPLC purity was 99.4%, and the yield was 64.7%

References: [1]Patent: CN110229145,2019,A .Location in patent: Paragraph 0120; 0121; 0122; 0123.

31
[ 57038-62-7 ]
[ 439090-73-0 ]
C₄₂H₂₆N₄O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65.4%	With potassium phosphate; palladium diacetate; In N,N-dimethyl-formamide; at 150.0℃; for 24.0h;Inert atmosphere;	In a 250 mL three-necked flask, nitrogen gas was introduced, 0.01 mol of intermediate A13, 150 ml of DMF, 0.03 mol of intermediate B1, 0.0002 mol of palladium acetate were added, stirred, and then 0.02 mol of K3PO4 aqueous solution was added, heated to 150 C, refluxed for 24 hours, and sampled. Point plate, the reaction is complete. It is naturally cooled, extracted with 200 ml of dichloromethane, and the layers are separated. The extract is dried over anhydrous sodium sulfate, filtered, and the filtrate is evaporated to silicaThe HPLC purity was 99.3%, and the yield was 65.4%.

References: [1]Patent: CN110229145,2019,A .Location in patent: Paragraph 0161; 0162; 0163; 0164.

Historical Records

Technical Information

• Reactions of Benzene and Substituted Benzenes

Related Functional Groups of
[ 439090-73-0 ]

Organoborons

A285632 [936902-12-4]

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5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[d]oxazol-2-amine

Similarity: 0.77

A135148 [330792-76-2]

2-Phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Similarity: 0.74

A110138 [832735-54-3]

2-(Benzyloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Similarity: 0.73

A238635 [1207894-59-4]

7-Methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

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Aryls

A135148 [330792-76-2]

2-Phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

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A110138 [832735-54-3]

2-(Benzyloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

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A414457 [1000339-10-5]

2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.70

A144042 [1375302-99-0]

3-(Benzyloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Similarity: 0.69

A180699 [13676-47-6]

2-(4-Aminophenyl)benzo[d]oxazol-5-amine

Similarity: 0.68

Related Parent Nucleus of
[ 439090-73-0 ]

Benzoxazoles

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2-(4-Aminophenyl)benzo[d]oxazol-5-amine

Similarity: 0.68

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(2-Phenylbenzo[d]oxazol-6-yl)methanamine

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A197635 [440122-66-7]

7-Bromo-2-(4-hydroxyphenyl)benzo[d]oxazol-5-ol

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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

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CAS No.: 439090-73-0

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