2-[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-YL]aniline

Base Information

• Chemical Name: 2-[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-YL]aniline
• CAS No.: 58589-02-9
• Molecular Formula: C₁₅H₁₃N₃O
• Molecular Weight: 251.288
• Hs Code.: 2934999090
• ChEMBL ID: CHEMBL4125855
• DSSTox Substance ID: DTXSID90482957
• Nikkaji Number: J3.037.501G
• Wikidata: Q82319845
• Mol file: 58589-02-9.mol

Synonyms:2-[3-(4-METHYLPHENYL)-1,2,4-OXADIAZOL-5-YL]ANILINE;58589-02-9;2-(3-(p-Tolyl)-1,2,4-oxadiazol-5-yl)aniline;CHEMBL4125855;DTXSID90482957;MFCD08691851;AKOS005135979;NS-03741;CS-0322879;Z111495914

Chemical Property of 2-[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-YL]aniline

Chemical Property:

• Vapor Pressure: 4.24E-08mmHg at 25°C
• Boiling Point: 444.6°C at 760 mmHg
• Flash Point: 222.7°C
• PSA: 64.94000
• Density: 1.209g/cm³
• LogP: 3.87540
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 251.105862047
• Heavy Atom Count: 19
• Complexity: 291

Purity/Quality:

98% ^*data from raw suppliers

2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C2=NOC(=N2)C3=CC=CC=C3N

Technology Process of 2-[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-YL]aniline

There total 8 articles about 2-[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-YL]aniline 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: 62.0%

isatoic anhydride (118-48-9) + (Z)-N'-hydroxy-4-methylbenzimidamide (19227-13-5) → 2-(3-(p-tolyl)-1,2,4-oxadiazol-5-yl)aniline (58589-02-9)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; for 6h; Inert atmosphere; Reflux;

DOI:10.1055/s-0031-1289673

Reference yield:

5-(2-nitro-phenyl)-3-p-tolyl-[1,2,4]oxadiazole (58589-09-6) → 2-(3-(p-tolyl)-1,2,4-oxadiazol-5-yl)aniline (58589-02-9)

Guidance literature:

With iron; In acetic acid;

DOI:10.1248/cpb.23.3178

Reference yield:

2-ethyl-3-(N-hydroxy-4-methyl-benzimidoyl)-3H-quinazolin-4-one (70722-45-1) → 2-(3-(p-tolyl)-1,2,4-oxadiazol-5-yl)aniline (58589-02-9)

Guidance literature:

With hydrogenchloride; In ethanol;

upstream raw materials:

5-(2-nitro-phenyl)-3-p-tolyl-[1,2,4]oxadiazole

isatoic anhydride

p-toluamidoxime

2-amino-N-(N-hydroxy-4-methyl-benzimidoyl)-benzamide

Downstream raw materials:

4-butyl-2-(4-tolyl)quinazoline

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