Ibuprofen piconol

Base Information

• Chemical Name: Ibuprofen piconol
• CAS No.: 64622-45-3
• Deprecated CAS: 112017-99-9
• Molecular Formula: C₁₉H₂₃NO₂
• Molecular Weight: 297.397
• European Community (EC) Number: 264-979-8
• UNII: B0F91K5U4N
• DSSTox Substance ID: DTXSID7023140
• Nikkaji Number: J71.054G,J71.055E,J22.058B
• Wikidata: Q27274225
• NCI Thesaurus Code: C80556
• Metabolomics Workbench ID: 143602
• ChEMBL ID: CHEMBL2106254
• Mol file: 64622-45-3.mol

Synonyms:ibuprofen piconol;pimeprofen;pimeprofen, (+)-isomer;pimeprofen, (-)-isomer

Chemical Property of Ibuprofen piconol

Chemical Property:

• Refractive Index: 1.5000 (estimate)
• Boiling Point: 438.9°C (rough estimate)
• PKA: 3.36±0.12(Predicted)
• PSA: 39.19000
• Density: 1.0971 (rough estimate)
• LogP: 4.12700
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Acetone (Slightly), Chloroform (Slightly), Methanol (Sparingly)
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 297.172878976
• Heavy Atom Count: 22
• Complexity: 334

Purity/Quality:

99% ^*data from raw suppliers

IbuprofenPiconol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC2=CC=CC=N2
• Recent EU Clinical Trials: Ibuprofen versus mecillinam for uncomplicated cystitis in adult, non-pregnant women
• Description: Pimaprofen (ibuprofen piconol) is an antiinflammatory agent useful in the topical treatment of acute and chronic eczema, and contact and atopic dermatitis.
• Uses: Ibuprofen Piconol is an anti-inflammatory agent that can be synthesized from Ibuprofen (I140000), which is a selective cyclooxygenase inhibitor.

Technology Process of Ibuprofen piconol

There total 4 articles about Ibuprofen piconol 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: 97.0%

2-Hydroxymethylpyridine (586-98-1) + ibuprofen (15687-27-1,58560-75-1) → ibuprofen piconol (112017-99-9,64622-45-3,82962-58-1,82962-57-0)

Guidance literature:

With Montmorillonite clay K-10; In toluene; for 18h; Heating;

DOI:10.1081/SCC-200048418

Reference yield: 82.0%

2-Hydroxymethylpyridine (586-98-1) + (+/-)-ibuprofen methyl ester (61566-34-5) → ibuprofen piconol (112017-99-9,64622-45-3,82962-58-1,82962-57-0)

Guidance literature:

With oxo[hexa(trifluoroacetato)]tetrazinc; C₁₉H₂₄N₄O; In 5,5-dimethyl-1,3-cyclohexadiene; for 38h; Reflux;

Reference yield: 53.0%

2-Hydroxymethylpyridine (586-98-1) + ibuprofen (15687-27-1,58560-75-1) + 1,3-Dicyclohexylurea (2387-23-7) → C26H40O2N2 + ibuprofen piconol (112017-99-9,64622-45-3,82962-58-1,82962-57-0)

Guidance literature:

In dichloromethane; cooling;

upstream raw materials:

2-Hydroxymethylpyridine

ibuprofen

1,3-Dicyclohexylurea

(+/-)-2-(4-isobutylphenyl)propanoyl chloride

Refernces

• 1、 -. "Method for producing ester group-containing compound being useful for optical material applications such as optical compensation films". Paragraph 0215-0218. . Retrieved 2019/07/16.
• 2、 Haricharan Raju,Anand, C. Vijay,Dubey,Acharyulu, Palle V. R.. "Alterntnate routes for the synthesis of ibuprofen piconol". . p. 170 - 172. Retrieved 2008/02/09.