[ CAS No. 20662-88-8 ] {[proInfo.proName]}

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2D 3D

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COA NMR CNMR HPLC LC-MS

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Product Details of [ 20662-88-8 ]

CAS No. :	20662-88-8	MDL No. :	MFCD00461764
Formula :	C₉H₇NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RQCBPOPQTLHDFC-UHFFFAOYSA-N
M.W :	145.16	Pubchem ID :	589280
Synonyms :

Safety of [ 20662-88-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 20662-88-8 ]

* 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.

Upstream synthesis route of [ 20662-88-8 ]
Downstream synthetic route of [ 20662-88-8 ]

[ 20662-88-8 ] Synthesis Path-Upstream 1~4

1
[ 20662-88-8 ]
[ 20662-89-9 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1977, p. 239 - 247

2
[ 20662-88-8 ]
[ 92629-11-3 ]

Reference： [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1984, vol. 20, # 7, p. 713 - 716[2] Khimiya Geterotsiklicheskikh Soedinenii, 1984, vol. 20, # 7, p. 881 - 884

3
[ 20662-88-8 ]
[ 92629-11-3 ]
[ 92629-12-4 ]

Reference： [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1984, vol. 20, # 7, p. 713 - 716[2] Khimiya Geterotsiklicheskikh Soedinenii, 1984, vol. 20, # 7, p. 881 - 884

4
[ 20662-88-8 ]
[ 106833-79-8 ]

Reference： [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1986, vol. 22, # 6, p. 654 - 663[2] Khimiya Geterotsiklicheskikh Soedinenii, 1986, vol. 22, # 6, p. 826 - 836

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; sodium nitrite anschliessend Behandeln mit H₃PO₄;

Yield	Reaction Conditions	Operation in experiment
59%; 7%	With lithium tert-butoxide;copper(l) iodide; In N,N-dimethyl-formamide; at 140℃; for 0.25h;	Another General Synthetic ProcedureAnother preferred embodiment of the present invention includes a general procedure for the arylation of a broad variety of heterocycles using copper iodide as catalyst as shown below: where a phenyl group is attached to either an electron-rich or electron-poor heterocycle. The results of this general coupling reaction are shown in Table III (supra).The general procedure for the coupling of iodoarenes with heterocyclic compounds is presented here. Outside the glovebox a 1-dram vial equipped with a magnetic stir bar is charged with heterocycle (1.0 mmol), iodoarene (3.0 equiv) and DMF (1 mL). The vial is flushed with argon, capped and placed inside a glovebox. To this mixture is added CuI (10 mol %) and t-BuOLi (2.0 equiv). The sealed vial is taken out of the glovebox, stirred at room temperature for 5 minutes and placed in a preheated oil bath (140o C) for 10 minutes. The reaction mixture is allowed to cool to room temperature and diluted with ethyl acetate (50 mL). The resulting solution is washed with brine (3×15 mL), dried over anhydrous MgSO4, and concentrated under vacuum to a volume of about 2 mL. The mixture containing the product is subjected to flash chromatography on silica gel (hexanes followed by appropriate solvent to elute the products). After concentrating the fractions containing the product, the residue is dried under reduced pressure to yield pure arylation product.FIG. 11 shows the molecular structures of the resultant molecule 2-phenyloxazole when the starting heterocycle is 1,3-oxazole, and its 1H NMR spectrum. 2,5-Diphenyloxazole is also produced in the synthesis. The synthesis of 2-phenyloxazole and 2,5-diphenyloxazole is conducted using copper(I) iodide (19.1 mg, 0.1 mmol), oxazole (69 mg, 1.0 mmol), iodobenzene (612 mg, 3.0 mmol), t-BuOLi (160 mg, 2.0 mmol), and DMF (1.0 mL). After column chromatography (hexanes, then 10% ethyl acetate in hexanes) and preparative HPLC (5% ethyl acetate in hexanes) 15 mg (7%) of a light tan solid (2,5-diphenyloxazole, Rf=0.30 (1/9 ethyl acetate/hexanes)) and 85 mg (59%) of a colorless oil (2-phenyloxazole, Rf=0.27 (1/9 ethyl acetate/hexanes)) are obtained. 1H NMR spectrum for 2-Phenyloxazole(300 MHz, CDCl3): delta7.23 (s, 1H), 7.42-7.49 (m, 3H), 7.71 (s, 1H), 8.01-8.10 (m, 2H). 1H NMR spectrum for 2,5-Diphenyloxazole (300 MHz, CDCl3): delta 7.31-7.38 (m, 1H), 7.40-7.52 (m, 6H), 7.70-7.75 (m, 2H), 8.08-8.15 (m, 2H). Table III, entry 1.

Yield	Reaction Conditions	Operation in experiment
11%	With silver carbonate;dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; triphenylphosphine; In water; at 60℃; for 18h;Inert atmosphere;	Silver carbonate (317 mg, 1.15 mmol), triphenylphosphine (16 mg, 0.06 mmol) and Pd(dppf)Cl2.CH2Cl2 (24 mg, 5 mole percent) were stirred together at room temperature under nitrogen. 5-Bromo-2-phenylpyrimidine (163 mg, 0.69 mmol) was added followed by 2-phenyl-oxazole (84 mg, 0.58 mmol; prepared according to Ohnmacht, S. A. et al., Chemical Communications, 2008, 1241-1243). Finally water (6 mL) was added and the mixture heated for 18 hours at 60° C. The mixture was cooled to room temperature and filtered through Celite washing with DCM and acetone. Purification by silica gel flash chromatography (100percent DCM) through a 12-g Silicycle.(R). flash silica cartridge gave title compound as light yellow solid (19 mg, 11percent yield); Rf 0.68 with DCM; melting point 228-231° C.; 1H-NMR (300 MHz; DMSO-d6) delta 9.39 (s, 2H), 8.45 (dd, 2H), 8.17 (dd, 2H), 8.11 (s, 1H), 7.54-7.65 (m, 6H); MS (ESI+) m/z 300 (M+1), (ESI-) m/z 298 (M-1); H-PGDS FPBA IC50: 125 muM.

Yield	Reaction Conditions	Operation in experiment
56%	With potassium phosphate; bis(1,5-dicyclooctadiene)nickel; 1,2-bis-(dicyclohexylphosphino)ethane In tert-Amyl alcohol at 110℃; for 36h;

Yield	Reaction Conditions	Operation in experiment
28%	With iron(III) chloride In 1,2-dichloro-ethane at 80℃;

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[ CAS No. 20662-88-8 ] {[proInfo.proName]}

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[ 20662-88-8 ] Synthesis Path-Upstream 1~4

[ 20662-88-8 ] Synthesis Path-Downstream 1~16

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