4-(1,3,4-Oxadiazol-2-yl)aniline

Base Information

• Chemical Name: 4-(1,3,4-Oxadiazol-2-yl)aniline
• CAS No.: 35219-13-7
• Molecular Formula: C8H7N3O
• Molecular Weight: 161.163
• Hs Code.: 2934999090
• European Community (EC) Number: 878-048-4
• DSSTox Substance ID: DTXSID50585493
• Wikidata: Q82477467
• Mol file: 35219-13-7.mol

Synonyms:4-(1,3,4-oxadiazol-2-yl)aniline;35219-13-7;4-[1,3,4]Oxadiazol-2-yl-phenylamine;Benzenamine, 4-(1,3,4-oxadiazol-2-yl)-;2-(4-Aminophenyl)-1,3,4-oxadiazole;4-(1,3,4-oxadiazol-2-yl)benzenamine;SCHEMBL368913;DTXSID50585493;WKERLKMCAVNWGD-UHFFFAOYSA-N;MFCD08059433;AKOS000202346;GC-0604;SB36784;4-([1,3,4]Oxadiazol-2-yl)phenylamine;AM807165;4-(1,3,4-Oxadiazol-2-yl)-benzeneamine;CS-0340438;EN300-29906;F78080;4-(1,3,4-oxadiazol-2-yl)aniline, AldrichCPR;J-513193;Z228586394;METHYL3-(1H-IMIDAZOL-4-YL)-PROPANOATEHYDROCHLORIDE

Chemical Property of 4-(1,3,4-Oxadiazol-2-yl)aniline

Chemical Property:

• Melting Point: 137-139oC
• Boiling Point: 336.1±44.0 °C(Predicted)
• PKA: 2.32±0.10(Predicted)
• PSA: 64.94000
• Density: 1.276±0.06 g/cm3(Predicted)
• LogP: 1.90000
• Storage Temp.: 2-8°C
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 161.058911855
• Heavy Atom Count: 12
• Complexity: 145

Purity/Quality:

97% ^*data from raw suppliers

4-(1,3,4-Oxadiazol-2-yl)aniline ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=NN=CO2)N
• Uses: 4-(1,3,4-Oxadiazol-2-yl)aniline is a useful reagent for preparing fused heterocyclic derivatives as anticancer agents.

Technology Process of 4-(1,3,4-Oxadiazol-2-yl)aniline

There total 11 articles about 4-(1,3,4-Oxadiazol-2-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: 81.0%

sodium chlorodifluoroacetate (1895-39-2) + 4-aminobenzohydrazide (5351-17-7) → 4-(1,3,4-oxadiazol-2-yl)aniline (35219-13-7)

Guidance literature:

With potassium phosphate; In acetonitrile; at 100 ℃; for 1h; Sealed tube; Inert atmosphere;

DOI:10.1016/j.cclet.2021.08.089

Reference yield: 71.0%

2-(4-nitrophenyl)-1,3,4-oxadiazole (4291-13-8) → 4-(1,3,4-oxadiazol-2-yl)aniline (35219-13-7)

Guidance literature:

With hydrogen; palladium 10% on activated carbon; In methanol; at 20 ℃; under 760.051 Torr;

Reference yield:

2-(3-nitrobenzene)-1,3,4-oxadiazole (5565-72-0) → 4-(1,3,4-oxadiazol-2-yl)aniline (35219-13-7) + 3-(1,3,4-oxadiazol-2-yl)aniline (5378-35-8)

Guidance literature:

With hydrogen; palladium on activated charcoal; In methanol; for 1h; under 760 Torr; Ambient temperature;

upstream raw materials:

2-(4-nitrophenyl)-1,3,4-oxadiazole

orthoformic acid triethyl ester

4-aminobenzohydrazide

2-(3-nitrobenzene)-1,3,4-oxadiazole

Downstream raw materials:

4-nitro-N-(4-[1,3,4]oxadiazol-2-yl-phenyl)-benzenesulfonamide

4-acetylamino-N-(4-[1,3,4]oxadiazol-2-yl-phenyl)-benzenesulfonamide

4-(4-aminobenzenesulfonylamino)benzoic acid

(R)-2-(6-(4-(1,3,4-oxadiazol-2-yl)phenylamino)-5-cyanopyrazin-2-ylamino)butanamide