Methyl 4-(5-(4-(pentyloxy)phenyl)isoxazol-3-yl)benzoate

Base Information

• Chemical Name: Methyl 4-(5-(4-(pentyloxy)phenyl)isoxazol-3-yl)benzoate
• CAS No.: 179162-64-2
• Molecular Formula: C22H23NO4
• Molecular Weight: 365.429
• DSSTox Substance ID: DTXSID70444199
• Nikkaji Number: J1.836.286D
• Wikidata: Q72494499
• Mol file: 179162-64-2.mol

Synonyms:179162-64-2;Methyl 4-(5-(4-(pentyloxy)phenyl)isoxazol-3-yl)benzoate;Benzoic acid, 4-[5-[4-(pentyloxy)phenyl]-3-isoxazolyl]-, methyl ester;Methyl 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate;SCHEMBL5147869;methyl 4-[5-(4-pentyloxyphenyl)isoxazol-3-yl]benzoate;DTXSID70444199;JLCLOAYOQLRDSK-UHFFFAOYSA-N;AKOS015917831;AS-77258;AM20090709;CS-0152126;F18338;A881275;Methyl4-(5-(4-(pentyloxy)phenyl)isoxazol-3-yl)benzoate;Methyl 4-[5-(4-n-pentyloxyphenyl)isoxazol-3-yl]benzoate;4-[5-(4-Pentyloxy-phenyl)-isoxazol-3-yl]-benzoic acid methyl ester;4-[5-(4-Pentyloxyphenyl)isoxazole-3-yl]benzoic acid methyl ester;METHYL 4-{5-[4-(PENTYLOXY)PHENYL]-1,2-OXAZOL-3-YL}BENZOATE

Chemical Property of Methyl 4-(5-(4-(pentyloxy)phenyl)isoxazol-3-yl)benzoate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 528.857oC at 760 mmHg
• Flash Point: 273.643oC
• PSA: 61.56000
• Density: 1.128g/cm3
• LogP: 5.36420
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 365.16270821
• Heavy Atom Count: 27
• Complexity: 442

Purity/Quality:

97% ^*data from raw suppliers

Methyl4-(5-(4-(pentyloxy)phenyl)isoxazol-3-yl)benzoate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)OC

Technology Process of Methyl 4-(5-(4-(pentyloxy)phenyl)isoxazol-3-yl)benzoate

There total 17 articles about Methyl 4-(5-(4-(pentyloxy)phenyl)isoxazol-3-yl)benzoate 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: 96.0%

methyl 4-{1-amino-3-[4-(pentyloxyphenyl)]-3-oxo-1-propenyl}benzoate → methyl 4-[5-(4-n-pentyloxyphenyl)isoxazol-3-yl]benzoate (179162-64-2)

Guidance literature:

With hydroxylamine hydrochloride; In N,N-dimethyl-formamide; at 60 - 65 ℃; for 4h;

DOI:10.1021/op0497862

Reference yield: 90.0%

1-ethynyl-4-(pentyloxy)benzene (79887-16-4) + 4-methoxycarbonylbenzhydroxamic acid chloride (101023-70-5) → methyl 4-[5-(4-n-pentyloxyphenyl)isoxazol-3-yl]benzoate (179162-64-2)

Guidance literature:

With triethylamine; In tetrahydrofuran;

DOI:10.1016/j.bmcl.2013.03.115

Reference yield: 80.4%

C22H24O4 → methyl 4-[5-(4-n-pentyloxyphenyl)isoxazol-3-yl]benzoate (179162-64-2)

Guidance literature:

With p-toluenesulfonylhydroxylamine; caesium carbonate; In ethanol; water; at 60 ℃;

upstream raw materials:

1-ethynyl-4-(pentyloxy)benzene

4-methoxycarbonylbenzhydroxamic acid chloride

Monomethyl terephthalate

C₁₃H₁₆ClNO₃

Downstream raw materials:

4-{5-[4-(pentyloxy)phenyl]-1,2-oxazol-3-yl}benzoic acid

1-[[4-[5-(4-pentyloxyphenyl)isoxazol-3-yl]benzoyl]oxy]-1H-1,2,3-benzotriazole