alpha-Methyl-2-phenyl-6-benzoxazoleacetic acid

Base Information

• Chemical Name: alpha-Methyl-2-phenyl-6-benzoxazoleacetic acid
• CAS No.: 51234-58-3
• Molecular Formula: C16H13NO3
• Molecular Weight: 267.2793
• DSSTox Substance ID: DTXSID90965513
• Nikkaji Number: J67.875I
• ChEMBL ID: CHEMBL3246581
• Mol file: 51234-58-3.mol

Synonyms:alpha-Methyl-2-phenyl-6-benzoxazoleacetic acid;BRN 1002065;51234-58-3;6-BENZOXAZOLEACETIC ACID, alpha-METHYL-2-PHENYL-;2-(2-phenyl-1,3-benzoxazol-6-yl)propanoic acid;CHEMBL3246581;DTXSID90965513;LS-42106;6-Benzoxazoleacetic acid, .alpha.-methyl-2-phenyl-

Chemical Property of alpha-Methyl-2-phenyl-6-benzoxazoleacetic acid

Chemical Property:

• Vapor Pressure: 5.94E-08mmHg at 25°C
• Boiling Point: 424.2°Cat760mmHg
• Flash Point: 210.3°C
• PSA: 63.33000
• Density: 1.275g/cm³
• LogP: 3.68290
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 267.08954328
• Heavy Atom Count: 20
• Complexity: 354

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C1=CC2=C(C=C1)N=C(O2)C3=CC=CC=C3)C(=O)O

Technology Process of alpha-Methyl-2-phenyl-6-benzoxazoleacetic acid

There total 10 articles about alpha-Methyl-2-phenyl-6-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-(2-phenyl-benzooxazol-6-yl)-propionic acid ethyl ester (51234-53-8) → 2-(2-phenyl-benzooxazol-6-yl)-propionic acid (51234-58-3)

Guidance literature:

With hydrogenchloride; for 6h; Heating;

DOI:10.1021/jm00216a011

Reference yield:

2-Hydroxy-4-methylanilin (2835-98-5) → 2-(2-phenyl-benzooxazol-6-yl)-propionic acid (51234-58-3)

Guidance literature:

Multi-step reaction with 7 steps

1: polyphosphoric acid / 0.33 h / 180 - 210 °C

2: NBS / CCl₄ / 3 h / Heating; Irradiation

3: DMF / 7 h / Ambient temperature

4: aq. H₂SO₄ / 1.5 h / Heating

5: TsOH / benzene / 24 h / Heating

6: (i) NaNH₂, liq. NH₃, Et₂O, (ii) /BRN= 969135/

7: aq. HCl / 6 h / Heating

With hydrogenchloride; N-Bromosuccinimide; PPA; sulfuric acid; toluene-4-sulfonic acid; N,N-dimethyl-formamide; In tetrachloromethane; benzene;

DOI:10.1021/jm00216a011

Reference yield:

2-phenyl-6-benzoxazolylacetic acid (62143-69-5) → 2-(2-phenyl-benzooxazol-6-yl)-propionic acid (51234-58-3)

Guidance literature:

Multi-step reaction with 3 steps

1: TsOH / benzene / 24 h / Heating

2: (i) NaNH₂, liq. NH₃, Et₂O, (ii) /BRN= 969135/

3: aq. HCl / 6 h / Heating

With hydrogenchloride; toluene-4-sulfonic acid; In benzene;

DOI:10.1021/jm00216a011

upstream raw materials:

2-(2-phenyl-benzooxazol-6-yl)-propionic acid ethyl ester

(2-phenyl-benzooxazol-6-yl)-acetonitrile

2-phenyl-6-benzoxazolylacetic acid

(2-phenyl-benzooxazol-6-yl)-acetic acid ethyl ester

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