Methyl 4-(1,3-benzoxazol-2-yl)benzoate

Base Information

• Chemical Name: Methyl 4-(1,3-benzoxazol-2-yl)benzoate
• CAS No.: 20000-53-7
• Molecular Formula: C15H11NO3
• Molecular Weight: 253.257
• DSSTox Substance ID: DTXSID401295701
• Nikkaji Number: J1.987.535K
• Wikidata: Q107894313
• ChEMBL ID: CHEMBL1609199

Synonyms:methyl 4-(1,3-benzoxazol-2-yl)benzoate;20000-53-7;methyl 4-(benzo[d]oxazol-2-yl)benzoate;MLS000028248;BAS 00329027;4-Benzooxazol-2-yl-benzoic acid methyl ester;TimTec1_006734;Oprea1_273527;Oprea1_658173;SCHEMBL3372495;CHEMBL1609199;DTXSID401295701;HMS1553C02;Methyl 4-(benzoxazol-2-yl)benzoate;STL387817;2-(4-carbomethoxyphenyl)-benzoxazole;methyl 4-(benzoxazol-2-yl)-benzoate;AKOS000299842;2-(4-Methyloxycarbonylphenyl)benzoxazole;SMR000008598;methyl 4-(1,3-benzoxazol-2-yl)-benzoate;4-(Benzoxazole-2-yl)benzoic acid methyl ester

Chemical Property of Methyl 4-(1,3-benzoxazol-2-yl)benzoate

Chemical Property:

• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 253.07389321
• Heavy Atom Count: 19
• Complexity: 325

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=C(C=C1)C2=NC3=CC=CC=C3O2

Technology Process of Methyl 4-(1,3-benzoxazol-2-yl)benzoate

There total 18 articles about Methyl 4-(1,3-benzoxazol-2-yl)benzoate 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: 96.0%

benzoxazole (273-53-0,29791-96-6) + Monomethyl terephthalate (1679-64-7) → 2-(4-methoxycarbonylphenyl)-1,3-benzoxazole (20000-53-7)

Guidance literature:

With dmap; copper (II)-fluoride; palladium diacetate; 2,2-dimethylpropanoic anhydride; 1,4-di(diphenylphosphino)-butane; In 1,4-dioxane; at 160 ℃; for 15h; chemoselective reaction; Schlenk technique; Inert atmosphere;

DOI:10.1002/anie.202100949

Reference yield: 89.0%

benzoxazole (273-53-0,29791-96-6) + methyl 4-(tosyloxy)benzoate (51207-43-3) → 2-(4-methoxycarbonylphenyl)-1,3-benzoxazole (20000-53-7)

Guidance literature:

With palladium diacetate; potassium carbonate; XPhos; Trimethylacetic acid; In N,N-dimethyl-formamide; tert-butyl alcohol; at 100 ℃; for 18h; Inert atmosphere;

DOI:10.1002/anie.200804517

Reference yield: 88.0%

N,N-(Boc)2-4-(methoxycarbonyl)benzamide + 2-bromoaniline (615-36-1) → 2-(4-methoxycarbonylphenyl)-1,3-benzoxazole (20000-53-7)

Guidance literature:

N,N-(Boc)_2-4-(methoxycarbonyl)benzamide; 2-bromoaniline; With cesium fluoride; In acetonitrile; at 100 ℃; for 10h; Sealed tube; Inert atmosphere;

With 1,10-Phenanthroline; potassium carbonate; copper(l) chloride; In acetonitrile; at 90 ℃; for 10h; Sealed tube; Inert atmosphere;

DOI:10.1002/adsc.201900485

upstream raw materials:

4-Methoxycarbonylbenzoyl chloride

2-amino-phenol

Monomethyl terephthalate

methyl 4-iodobenzoate

Downstream raw materials:

4-(1,3-benzoxazol-2-yl)-1-benzenecarbohydrazide

4-benzooxazol-2-yl-benzoyl chloride

2-(4-hydroxymethylphenyl)benzoxazole

4-(1,3-benzoxazol-2-yl)benzoic acid

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