Isoxazole, 5-(7-(4-(4,5-dihydro-5-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl-

Base Information

• Chemical Name: Isoxazole, 5-(7-(4-(4,5-dihydro-5-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl-
• CAS No.: 98034-10-7
• Molecular Formula: C21H28N2O3
• Molecular Weight: 356.4586
• ChEMBL ID: CHEMBL57144
• DSSTox Substance ID: DTXSID70913496
• Mol file: 98034-10-7.mol

Synonyms:98034-10-7;Isoxazole, 5-(7-(4-(4,5-dihydro-5-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl-;Isoxazole, 5-[7-[4-(4,5-dihydro-5-methyl-2-oxazolyl)phenoxy]heptyl]-3-methyl-;CHEMBL57144;SCHEMBL9668316;DTXSID70913496;3-methyl-5-[7-[4-(5-methyl-4,5-dihydrooxazol-2-yl)phenoxy]heptyl]isoxazole;3-Methyl-5-{7-[4-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl}-1,2-oxazole

Chemical Property of Isoxazole, 5-(7-(4-(4,5-dihydro-5-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl-

Chemical Property:

• Vapor Pressure: 1.3E-10mmHg at 25°C
• Boiling Point: 525.5°Cat760mmHg
• Flash Point: 271.6°C
• Density: 1.14g/cm³
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 356.20999276
• Heavy Atom Count: 26
• Complexity: 435

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CN=C(O1)C2=CC=C(C=C2)OCCCCCCCC3=CC(=NO3)C

Technology Process of Isoxazole, 5-(7-(4-(4,5-dihydro-5-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl-

There total 4 articles about Isoxazole, 5-(7-(4-(4,5-dihydro-5-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl- 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: 50.0%

4-(5-methyl-4,5-dihydro-oxazol-2-yl)-phenol (98034-08-3) + 7-(3-methylisoxazol-5-yl)heptyl bromide (91945-38-9) → 3-Methyl-5-{7-[4-(5-methyl-4,5-dihydro-oxazol-2-yl)-phenoxy]-heptyl}-isoxazole (98034-10-7)

Guidance literature:

With potassium carbonate; sodium iodide; In acetonitrile; for 21h; Heating;

DOI:10.1021/jm00150a025

Reference yield:

3,5-dimethyl-1,2-oxazole (300-87-8) → 3-Methyl-5-{7-[4-(5-methyl-4,5-dihydro-oxazol-2-yl)-phenoxy]-heptyl}-isoxazole (98034-10-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) diisopropylamine, n-butyllithium / 1.) THF, hexane, -60 deg C, 1 h, 2.) THF, from -60 deg C to RT, overnight

2: 50 percent / K₂CO₃, NaI / acetonitrile / 21 h / Heating

With n-butyllithium; potassium carbonate; diisopropylamine; sodium iodide; In acetonitrile;

DOI:10.1021/jm00150a025

Reference yield:

1 ,6-dibromohexane (629-03-8) → 3-Methyl-5-{7-[4-(5-methyl-4,5-dihydro-oxazol-2-yl)-phenoxy]-heptyl}-isoxazole (98034-10-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) diisopropylamine, n-butyllithium / 1.) THF, hexane, -60 deg C, 1 h, 2.) THF, from -60 deg C to RT, overnight

2: 50 percent / K₂CO₃, NaI / acetonitrile / 21 h / Heating

With n-butyllithium; potassium carbonate; diisopropylamine; sodium iodide; In acetonitrile;

DOI:10.1021/jm00150a025

upstream raw materials:

4-(5-methyl-4,5-dihydro-oxazol-2-yl)-phenol

7-(3-methylisoxazol-5-yl)heptyl bromide

3,5-dimethyl-1,2-oxazole

1 ,6-dibromohexane