6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-4-methyl-2-quinazolinecarboxylic acid

Base Information

Chemical Name:6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-4-methyl-2-quinazolinecarboxylic acid
CAS No.:1020576-84-4
Molecular Formula:C₂₉H₂₃Cl₂N₃O₄
Molecular Weight:548.425
Hs Code.:
DSSTox Substance ID:DTXSID601107031
ChEMBL ID:CHEMBL1672453

Synonyms:CHEMBL1672453;6-[4-({[3-(2,6-dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-4-methyl-2-quinazolinecarboxylic acid;SCHEMBL2004221;RSLAFOLGPJPGON-UHFFFAOYSA-N;DTXSID601107031;BDBM50336648;1020576-84-4;6-[4-[[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methoxy]phenyl]-4-methyl-2-quinazolinecarboxylic acid

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Chemical Property of 6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-4-methyl-2-quinazolinecarboxylic acid

Chemical Property:

XLogP3:7.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:7
Exact Mass:547.1065616
Heavy Atom Count:38
Complexity:788

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CC1=C2C=C(C=CC2=NC(=N1)C(=O)O)C3=CC=C(C=C3)OCC4=C(ON=C4C5=C(C=CC=C5Cl)Cl)C(C)C

Technology Process of 6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-4-methyl-2-quinazolinecarboxylic acid

There total 5 articles about 6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-4-methyl-2-quinazolinecarboxylic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

: 1020577-05-2
ethyl 6-[4-({[3-(2,6-dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-4-methyl-2-quinazolinecarboxylate

: 1020576-84-4
6-[4-({[3-(2,6-dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-4-methyl-2-quinazolinecarboxylic acid

Guidance literature:: ethyl 6-[4-({[3-(2,6-dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-4-methyl-2-quinazolinecarboxylate; With methanol; sodium hydroxide; water; In tetrahydrofuran; at 90 ℃; for 0.166667h; Microwave irradiation;

With hydrogenchloride; water; In tetrahydrofuran; methanol;

Reference yield:

: 1020576-91-3
ethyl 2-((2-acetyl-4-bromophenyl)amino)-2-oxoacetate

: 1020576-84-4
6-[4-({[3-(2,6-dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-4-methyl-2-quinazolinecarboxylic acid

Guidance literature:: Multi-step reaction with 3 steps

1: ammonium acetate / acetic acid / 19 h / Reflux

2: potassium phosphate; palladium diacetate; triphenylphosphine / 1,4-dioxane; water / 14 h / 60 °C

3: sodium hydroxide / tetrahydrofuran; methanol / 0.17 h / 90 °C / Microwave irradiation

With potassium phosphate; ammonium acetate; palladium diacetate; triphenylphosphine; sodium hydroxide; In tetrahydrofuran; 1,4-dioxane; methanol; water; acetic acid; 2: Suzuki coupling;
DOI:10.1016/j.bmcl.2010.12.089

Reference yield:

: 41877-24-1
1-(5-bromo-2-nitrophenyl)ethane-1-one

: 1020576-84-4
6-[4-({[3-(2,6-dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-4-methyl-2-quinazolinecarboxylic acid

Guidance literature:: Multi-step reaction with 5 steps

1: tin(ll) chloride; zinc(II) chloride / diethyl ether; ethanol / 3 h / 70 °C / Molecular sieve; Inert atmosphere

2: pyridine / dichloromethane / 17 h / 0 - 25 °C / Inert atmosphere

3: ammonium acetate / acetic acid / 19 h / Reflux

4: potassium phosphate; palladium diacetate; triphenylphosphine / 1,4-dioxane; water / 14 h / 60 °C

5: sodium hydroxide / tetrahydrofuran; methanol / 0.17 h / 90 °C / Microwave irradiation

With pyridine; potassium phosphate; ammonium acetate; palladium diacetate; triphenylphosphine; tin(ll) chloride; sodium hydroxide; zinc(II) chloride; In tetrahydrofuran; 1,4-dioxane; methanol; diethyl ether; ethanol; dichloromethane; water; acetic acid; 4: Suzuki coupling;
DOI:10.1016/j.bmcl.2010.12.089