4-(5-(4-(Pentyloxy)phenyl)isoxazol-3-yl)benzoic acid

Base Information

• Chemical Name: 4-(5-(4-(Pentyloxy)phenyl)isoxazol-3-yl)benzoic acid
• CAS No.: 179162-55-1
• Molecular Formula: C21H21NO4
• Molecular Weight: 351.402
• Hs Code.: 2934999090
• UNII: XFU5XP8URQ
• Nikkaji Number: J1.836.279A
• Mol file: 179162-55-1.mol

Synonyms:179162-55-1;4-(5-(4-(Pentyloxy)phenyl)isoxazol-3-yl)benzoic acid;4-[5-(4-pentyloxyphenyl)isoxazol-3-yl]benzoic acid;Benzoic acid, 4-[5-[4-(pentyloxy)phenyl]-3-isoxazolyl]-;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic Acid;4-(5-{4-[(Pent-1-yl)oxy]phenyl}isoxazol-3-yl)benzoic acid;4-{5-[4-(Pentyloxy)phenyl]isoxazol-3-yl}benzoic acid;XFU5XP8URQ;SCHEMBL2353533;PDTXSIGPZDVVIX-UHFFFAOYSA-N;MFCD20267356;AKOS025395935;DS-8489;SB18167;AM20090710;CS-0160970;F52834;A924886;A1-01692;4-(5-(4-(Pentyloxy)phenyl)isoxazol-3-yl)benzoicacid;4-[5-(4-n-pentyloxyphenyl)isoxazol-3-yl]benzoic acid;4-[5-[4-(Pentyloxy)phenyl]-3-isoxazolyl]benzoic acid;4-{5-[4-(PENTYLOXY)PHENYL]-1,2-OXAZOL-3-YL}BENZOIC ACID;4-{5-[4-(Pentyloxy)phenyl]-1,2-oxazol-3-yl}benzoic acid, 3-(4-Carboxyphenyl)-5-[4-(pentyloxy)phenyl]-1,2-oxazole

Chemical Property of 4-(5-(4-(Pentyloxy)phenyl)isoxazol-3-yl)benzoic acid

Chemical Property:

• Melting Point: 271-273oC
• Boiling Point: 555.6±50.0 °C(Predicted)
• PKA: 3.72±0.10(Predicted)
• PSA: 72.56000
• Density: 1.176±0.06 g/cm3(Predicted)
• LogP: 5.27580
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Acetone (Slightly, Heated), DMSO (Slightly)
• XLogP3: 5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 351.14705815
• Heavy Atom Count: 26
• Complexity: 428

Purity/Quality:

99% ^*data from raw suppliers

4-[5-(4-Pentyloxyphenyl)isoxazol-3-yl]benzoicAcid ^*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)O
• Uses: 4-[5-(4-Pentyloxyphenyl)isoxazol-3-yl]benzoic Acidis used to optimize the side chain of the natural product FR901379.

Technology Process of 4-(5-(4-(Pentyloxy)phenyl)isoxazol-3-yl)benzoic acid

There total 22 articles about 4-(5-(4-(Pentyloxy)phenyl)isoxazol-3-yl)benzoic acid 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: 55.0%

C21H22O5 → 4-{5-[4-(pentyloxy)phenyl]-1,2-oxazol-3-yl}benzoic acid (179162-55-1)

Guidance literature:

With hydroxylamine hydrochloride; acetic acid; In methanol; at 60 - 80 ℃; for 5h; Inert atmosphere;

Reference yield:

1-ethynyl-4-(pentyloxy)benzene (79887-16-4) → 4-{5-[4-(pentyloxy)phenyl]-1,2-oxazol-3-yl}benzoic acid (179162-55-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 84.5 percent / Et₃N / tetrahydrofuran

2: 97.8 percent / NaOH / ethanol; tetrahydrofuran

With sodium hydroxide; triethylamine; In tetrahydrofuran; ethanol; 1: Cycloaddition / 2: Hydrolysis;

DOI:10.7164/antibiotics.52.674

Reference yield:

4-methoxycarbonylbenzhydroxamic acid chloride (101023-70-5) → 4-{5-[4-(pentyloxy)phenyl]-1,2-oxazol-3-yl}benzoic acid (179162-55-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 84.5 percent / Et₃N / tetrahydrofuran

2: 97.8 percent / NaOH / ethanol; tetrahydrofuran

With sodium hydroxide; triethylamine; In tetrahydrofuran; ethanol; 1: Cycloaddition / 2: Hydrolysis;

DOI:10.7164/antibiotics.52.674

upstream raw materials:

methyl 4-[5-(4-n-pentyloxyphenyl)isoxazol-3-yl]benzoate

1-ethynyl-4-(pentyloxy)benzene

4-methoxycarbonylbenzhydroxamic acid chloride

4-pentyloxyphenylacetophenone

Downstream raw materials:

Methyl 4-[5-(4-hexyloxyphenyl)-1H-pyrazol-3-yl]benzoate

C₂₆H₂₉NO₆

C₂₆H₂₉NO₅

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