Benzoic acid, 5-(4,5-dihydro-2-oxazolyl)-2-((5-(3-methyl-5-isoxazolyl)pentyl)oxy)-

Base Information

• Chemical Name: Benzoic acid, 5-(4,5-dihydro-2-oxazolyl)-2-((5-(3-methyl-5-isoxazolyl)pentyl)oxy)-
• CAS No.: 105639-16-5
• Molecular Formula: C19H22 N2 O5
• Molecular Weight: 358.3884
• ChEMBL ID: CHEMBL124099
• DSSTox Substance ID: DTXSID40147241
• Wikidata: Q83012500
• Mol file: 105639-16-5.mol

Synonyms:105639-16-5;Benzoic acid, 5-(4,5-dihydro-2-oxazolyl)-2-((5-(3-methyl-5-isoxazolyl)pentyl)oxy)-;Benzoic acid, 5-(4,5-dihydro-2-oxazolyl)-2-[[5-(3-methyl-5-isoxazolyl)pentyl]oxy]-;CHEMBL124099;SCHEMBL9862862;DTXSID40147241;KWADUSKGDDXVGN-UHFFFAOYSA-N;5-(4,5-dihydrooxazol-2-yl)-2-[5-(3-methylisoxazol-5-yl)pentoxy]benzoic acid;5-{5-[2-carboxy-4-(4,5-dihydro-2-oxazolyl)phenoxy]pentyl}-3-methylisoxazole

Chemical Property of Benzoic acid, 5-(4,5-dihydro-2-oxazolyl)-2-((5-(3-methyl-5-isoxazolyl)pentyl)oxy)-

Chemical Property:

• Vapor Pressure: 5.44E-15mmHg at 25°C
• Boiling Point: 594.7°Cat760mmHg
• Flash Point: 313.5°C
• PSA: 94.15000
• Density: 1.3g/cm³
• LogP: 2.68540
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 358.15287181
• Heavy Atom Count: 26
• Complexity: 498

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2)C3=NCCO3)C(=O)O

Technology Process of Benzoic acid, 5-(4,5-dihydro-2-oxazolyl)-2-((5-(3-methyl-5-isoxazolyl)pentyl)oxy)-

There total 5 articles about Benzoic acid, 5-(4,5-dihydro-2-oxazolyl)-2-((5-(3-methyl-5-isoxazolyl)pentyl)oxy)- 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: 36.0%

5-{5-[4-(4,5-dihydro-2-oxazolyl)-2-formylphenoxy]pentyl}-3-methylisoxazole (105639-13-2) → 5-(4,5-dihydro-2-oxazoyl)-2-<<5-(3-methyl-5-isoxazoyl)pentyl>oxy>benzoic acid (105639-16-5)

Guidance literature:

With silver nitrate; In ethanol; for 0.25h; Ambient temperature;

DOI:10.1021/jm00385a021

Reference yield:

3-formyl-4-hydroxybenzoic acid ethyl ester (82304-99-2) → 5-(4,5-dihydro-2-oxazoyl)-2-<<5-(3-methyl-5-isoxazoyl)pentyl>oxy>benzoic acid (105639-16-5)

Guidance literature:

Multi-step reaction with 4 steps

1: 2 h / 135 °C

2: 99 percent / thionyl chloride / various solvent(s) / 1.5 h / 25 °C

3: 73 percent / NaI, K₂CO₃ / acetonitrile / 24 h / Heating

4: 36 percent / 4.6M aq. silver nitrate / ethanol / 0.25 h / Ambient temperature

With thionyl chloride; potassium carbonate; silver nitrate; sodium iodide; In ethanol; acetonitrile;

DOI:10.1021/jm00385a021

Reference yield:

5-(5-bromopentyl)-3-methylisoxazole (98033-85-3) → 5-(4,5-dihydro-2-oxazoyl)-2-<<5-(3-methyl-5-isoxazoyl)pentyl>oxy>benzoic acid (105639-16-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 73 percent / NaI, K₂CO₃ / acetonitrile / 24 h / Heating

2: 36 percent / 4.6M aq. silver nitrate / ethanol / 0.25 h / Ambient temperature

With potassium carbonate; silver nitrate; sodium iodide; In ethanol; acetonitrile;

DOI:10.1021/jm00385a021

upstream raw materials:

5-{5-[4-(4,5-dihydro-2-oxazolyl)-2-formylphenoxy]pentyl}-3-methylisoxazole

3-formyl-4-hydroxybenzoic acid ethyl ester

5-(5-bromopentyl)-3-methylisoxazole

4-(4,5-dihydro-2-oxazolyl)-2-formylphenol, hydrochloride salt

Refernces

• 1、 Diana, Guy D.,Oglesby, Richard C.,Akullian, Vahan,Carabateas, Phillip M.,Cutcliffe, David,et al.. "Structure-Activity Studies of 5-alkyl>-3-methylisoxazoles: Inhibitors of Picornavirus Uncoating". . p. 383 - 388. Retrieved 2007/10/02.