Isoxazole, 5-(1-methylpropyl)-3-phenyl-

Base Information

• Chemical Name: Isoxazole, 5-(1-methylpropyl)-3-phenyl-
• CAS No.: 83666-02-8
• Molecular Formula: C₁₃H₁₅NO
• Molecular Weight: 201.268
• DSSTox Substance ID: DTXSID90439587
• Nikkaji Number: J607.859A
• Mol file: 83666-02-8.mol

Synonyms:83666-02-8;5-(sec-Butyl)-3-phenylisoxazole;Isoxazole, 5-(1-methylpropyl)-3-phenyl-;DTXSID90439587;3-Phenyl-5-(1-methylpropyl)isoxazole

Chemical Property of Isoxazole, 5-(1-methylpropyl)-3-phenyl-

Chemical Property:

• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 201.115364102
• Heavy Atom Count: 15
• Complexity: 189

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)C1=CC(=NO1)C2=CC=CC=C2

Technology Process of Isoxazole, 5-(1-methylpropyl)-3-phenyl-

There total 3 articles about Isoxazole, 5-(1-methylpropyl)-3-phenyl- 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:

N,N-Dibutyl-2-methyl-butyramide → 3-phenyl-5-(1-methylpropyl)isoxazole (83666-02-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 100 percent / CH₂Cl₂

2: 2.) H₂SO₄ / 1.) DME, RT, overnight, 2.) THF, H₂O, reflux, 1.5 h

With sulfuric acid; In dichloromethane;

DOI:10.1021/jo00147a042

Reference yield:

dilithioacetophenone oxime (79043-01-9) + C15H32NO(1+)*CF3O3S(1-) (83666-09-5) → 3-phenyl-5-(1-methylpropyl)isoxazole (83666-02-8)

Guidance literature:

With sulfuric acid; Yield given. Multistep reaction; 1.) DME, RT, overnight, 2.) THF, H₂O, reflux, 1.5 h;

DOI:10.1021/jo00147a042

Reference yield:

(E)-1-phenylethanone oxime (10341-75-0) + N-Methoxy-N-methyl-2-methylbutanamide → 3-phenyl-5-(1-methylpropyl)isoxazole (83666-02-8)

Guidance literature:

With n-butyllithium; sulfuric acid; Yield given. Multistep reaction; 1.) THF, hexane, 0 deg C, 30 min, 2.) THF, reflux, 1 h;

DOI:10.1021/jo00098a054

upstream raw materials:

dilithioacetophenone oxime

C₁₅H₃₂NO⁽¹⁺⁾*CF₃O₃S^(1-)

(E)-1-phenylethanone oxime