Ibufenac

Base Information

• Chemical Name: Ibufenac
• CAS No.: 1553-60-2
• Molecular Formula: C12H16 O2
• Molecular Weight: 192.258
• Hs Code.: 2916399090
• European Community (EC) Number: 216-302-2
• NSC Number: 99976
• UNII: 5V4WIX44VI
• DSSTox Substance ID: DTXSID0044107
• Nikkaji Number: J7.514K
• Wikidata: Q3791607
• NCI Thesaurus Code: C96750
• ChEMBL ID: CHEMBL341812
• Mol file: 1553-60-2.mol

Synonyms:(p-isobutylphenyl)acetic acid;Dytransin;ibufenac;ibufenac sodium salt

Chemical Property of Ibufenac

Chemical Property:

• Vapor Pressure: 0.000229mmHg at 25°C
• Melting Point: 85-87°C
• Refractive Index: 1.5100 (estimate)
• Boiling Point: 312.2°Cat760mmHg
• PKA: 4.36±0.10(Predicted)
• Flash Point: 209.3°C
• PSA: 37.30000
• Density: 1.05g/cm³
• LogP: 2.51220
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 192.115029749
• Heavy Atom Count: 14
• Complexity: 179

Purity/Quality:

99%, ^*data from raw suppliers

Ibufenac ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC1=CC=C(C=C1)CC(=O)O
• Uses: Used as an analgesic, anti-inflammatory Used as an analgesic, anti-inflammatory.

Technology Process of Ibufenac

There total 24 articles about Ibufenac 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: 100.0%

ethyl p-isobutylphenyl acetate (15649-02-2) → ibufenac (1553-60-2)

Guidance literature:

With potassium hydroxide; In methanol; water; at 60 ℃; for 3h;

Reference yield: 95.3%

2-Chloro-1-(4-isobutyl-phenyl)-1butanone + 2-(4-isobutyl-phenyl)-2-hydroxy-acetic acid (104483-03-6) → ibufenac (1553-60-2)

Guidance literature:

Reference yield: 89.0%

2--(6--methoxynaphthalen--2--yl)acetaldehyde → ibufenac (1553-60-2)

Guidance literature:

With sodium chlorite; potassium dihydrogenphosphate; 2,3-Dimethyl-2-butene; In water; tert-butyl alcohol; at 20 ℃; for 0.733333h;

DOI:10.1021/ml3001616

upstream raw materials:

carbon dioxide

1-methyl-4-(2-methylpropyl)-benzene

1-(4-isobutyl-phenyl)-ethanone

1-(Chloromethyl)-4-isobutylbenzene

Downstream raw materials:

(+)-(4-isobutyl-phenyl)-acetic acid (1S,2S)-2-(naphthalene-2-sulfonyl)-cyclohexyl ester

N-Hydroxy-2-(4-isobutyl-phenyl)-N-methyl-acetamide

2-fluoro-[4-(2-methylpropyl)phenyl]propanoic acid

C₁₅H₂₃FO₂Si

Refernces

• 1、 -. "Method for preparing carboxylic acid by one-pot method". Paragraph 0046-0050. . Retrieved 2021/01/29.
• 2、 Kumar, Amit,Kumar, Sumit,Kumari, Nitee,Lee, Seon Hee,Han, Jay,Michael, Issac J.,Cho, Yoon-Kyoung,Lee, In Su. "Plasmonically Coupled Nanoreactors for NIR-Light-Mediated Remote Stimulation of Catalysis in Living Cells". . p. 977 - 990. Retrieved 2019/01/15.