2-(4-Methoxyphenyl)-alpha-methyl-5-benzoxazoleacetic acid

Base Information

• Chemical Name: 2-(4-Methoxyphenyl)-alpha-methyl-5-benzoxazoleacetic acid
• CAS No.: 54785-39-6
• Molecular Formula: C₁₇H₁₅NO₄
• Molecular Weight: 297.31
• DSSTox Substance ID: DTXSID40970117
• Mol file: 54785-39-6.mol

Synonyms:BRN 0556337;2-(4-Methoxyphenyl)-alpha-methyl-5-benzoxazoleacetic acid;5-Benzoxazoleacetic acid, 2-(4-methoxyphenyl)-alpha-methyl-;54785-39-6;DTXSID40970117;2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]propanoic acid;LS-42099

Chemical Property of 2-(4-Methoxyphenyl)-alpha-methyl-5-benzoxazoleacetic acid

Chemical Property:

• Vapor Pressure: 4.25E-09mmHg at 25°C
• Boiling Point: 455.8°Cat760mmHg
• Flash Point: 229.4°C
• Density: 1.272g/cm³
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 297.10010796
• Heavy Atom Count: 22
• Complexity: 394

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)OC)C(=O)O

Technology Process of 2-(4-Methoxyphenyl)-alpha-methyl-5-benzoxazoleacetic acid

There total 5 articles about 2-(4-Methoxyphenyl)-alpha-methyl-5-benzoxazoleacetic 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:

2-(4-hydroxyphenyl)propanenitrile (21850-61-3) → 2-[2-(4-methoxy-phenyl)-benzooxazol-5-yl]-propionic acid (54785-39-6)

Guidance literature:

Multi-step reaction with 3 steps

1: HNO₃ / acetic acid

2: SnCl₂, aq. HCl / ethanol

3: (i) Py, (ii) aq. HCl

With hydrogenchloride; nitric acid; tin(ll) chloride; In ethanol; acetic acid;

DOI:10.1021/jm00235a012

Reference yield:

3-nitro-4-hydroxyphenyl-α-methyl-acetonitrile (51234-22-1,66934-21-2) → 2-[2-(4-methoxy-phenyl)-benzooxazol-5-yl]-propionic acid (54785-39-6)

Guidance literature:

Multi-step reaction with 2 steps

1: SnCl₂, aq. HCl / ethanol

2: (i) Py, (ii) aq. HCl

With hydrogenchloride; tin(ll) chloride; In ethanol;

DOI:10.1021/jm00235a012

Reference yield:

2-(4-aminophenyl)-propionitrile (28694-90-8) → 2-[2-(4-methoxy-phenyl)-benzooxazol-5-yl]-propionic acid (54785-39-6)

Guidance literature:

Multi-step reaction with 4 steps

1: (i) NaNO₂, aq. HCl, (ii) aq. H₂SO₄

2: HNO₃ / acetic acid

3: SnCl₂, aq. HCl / ethanol

4: (i) Py, (ii) aq. HCl

With hydrogenchloride; nitric acid; tin(ll) chloride; In ethanol; acetic acid;

DOI:10.1021/jm00235a012

upstream raw materials:

2-(3-amino-4-hydroxyphenyl)-propionitrile

4-methoxy-benzoyl chloride

2-(4-hydroxyphenyl)propanenitrile

3-nitro-4-hydroxyphenyl-α-methyl-acetonitrile