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

Base Information

• Chemical Name: Isoxazole, 5-(7-(4-((4S)-4,5-dihydro-4-propyl-2-oxazolyl)phenoxy)heptyl)-3-methyl-
• CAS No.: 112270-41-4
• Molecular Formula: C₂₃H₃₂N₂O₃
• Molecular Weight: 384.519
• ChEMBL ID: CHEMBL2111196
• DSSTox Substance ID: DTXSID80920712
• Wikidata: Q82893394
• Mol file: 112270-41-4.mol

Synonyms:112270-41-4;Isoxazole, 5-(7-(4-((4S)-4,5-dihydro-4-propyl-2-oxazolyl)phenoxy)heptyl)-3-methyl-;Isoxazole, 5-[7-[4-[(4S)-4,5-dihydro-4-propyl-2-oxazolyl]phenoxy]heptyl]-3-methyl-;SCHEMBL9862819;CHEMBL2111196;DTXSID80920712;3-methyl-5-[7-[4-[(4S)-4-propyl-4,5-dihydrooxazol-2-yl]phenoxy]heptyl]isoxazole;3-Methyl-5-{7-[4-(4-propyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl}-1,2-oxazole

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

Chemical Property:

• Vapor Pressure: 1.97E-11mmHg at 25°C
• Boiling Point: 546.2°C at 760 mmHg
• Flash Point: 284.1°C
• Density: 1.11g/cm³
• XLogP3: 5.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 12
• Exact Mass: 384.24129289
• Heavy Atom Count: 28
• Complexity: 463

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC1COC(=N1)C2=CC=C(C=C2)OCCCCCCCC3=CC(=NO3)C
• Isomeric SMILES: CCC[C@H]1COC(=N1)C2=CC=C(C=C2)OCCCCCCCC3=CC(=NO3)C

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

There total 4 articles about Isoxazole, 5-(7-(4-((4S)-4,5-dihydro-4-propyl-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: 70.0%

ethyl 4-<<7-(3-methyl-5-isoxazolyl)heptyl>oxy>benzenecarboximidate hydrochloride (98360-44-2) + L-norvalinol (22724-81-8,16369-14-5) → (S)-5-{7-[4-(4,5-Dihydro-4-propyl-2-oxazolyl)phenoxy]heptyl}-3-methylisoxazole (112270-41-4)

Guidance literature:

at 100 ℃; for 2h;

DOI:10.1021/jm00398a009

Reference yield:

L-norvaline (6600-40-4,498-18-0) → (S)-5-{7-[4-(4,5-Dihydro-4-propyl-2-oxazolyl)phenoxy]heptyl}-3-methylisoxazole (112270-41-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 6.6 g / LAH / tetrahydrofuran / 20 h / Heating

2: 70 percent / 2 h / 100 °C

With lithium aluminium tetrahydride; In tetrahydrofuran;

DOI:10.1021/jm00398a009

Reference yield:

ethyl 4-<<7-(3-methyl-5-isoxazolyl)heptyl>oxy>benzonitrile (91944-98-8) → (S)-5-{7-[4-(4,5-Dihydro-4-propyl-2-oxazolyl)phenoxy]heptyl}-3-methylisoxazole (112270-41-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 89 percent / HCl / 0 °C

2: 70 percent / 2 h / 100 °C

With hydrogenchloride;

DOI:10.1021/jm00398a009

upstream raw materials:

ethyl 4-<<7-(3-methyl-5-isoxazolyl)heptyl>oxy>benzenecarboximidate hydrochloride

L-norvalinol

L-norvaline

ethyl 4-<<7-(3-methyl-5-isoxazolyl)heptyl>oxy>benzonitrile

Refernces

• 1、 Diana,Otto,Treasurywala,McKinlay,Oglesby,Maliski,Rossmann,Smith. "Enantiomeric effects of homologues of disoxaril on the inhibitory activity against human rhinovirus-14". . p. 540 - 544. Retrieved 2007/10/02.