Carboxyibuprofen

Base Information

• Chemical Name: Carboxyibuprofen
• CAS No.: 15935-54-3
• Molecular Formula: C₁₃H₁₆O₄
• Molecular Weight: 236.268
• Hs Code.: 2917399090
• UNII: 2RI5XR466K
• DSSTox Substance ID: DTXSID401016127
• Nikkaji Number: J330.657G
• Wikidata: Q27255512
• Metabolomics Workbench ID: 199698
• ChEMBL ID: CHEMBL3544650
• Mol file: 15935-54-3.mol

Synonyms:carboxyibuprofen

Chemical Property of Carboxyibuprofen

Chemical Property:

• Melting Point: 114-116°C
• Boiling Point: 416.2±25.0 °C(Predicted)
• PKA: 4.39±0.10(Predicted)
• PSA: 74.60000
• Density: 1.211±0.06 g/cm3(Predicted)
• LogP: 2.13790
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 236.10485899
• Heavy Atom Count: 17
• Complexity: 279

Purity/Quality:

98%Min ^*data from raw suppliers

Ibuprofen Carboxylic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CC1=CC=C(C=C1)C(C)C(=O)O)C(=O)O
• Description: Ibuprofen carboxylic acid is a major metabolite of ibuprofen (Item Nos. 70280 | 16793 | 16794). It prevents fructose-, cyanate-, and prednisolone-induced inactivation of catalase and fructose- and cyanate-induced inactivation of fumarase when used at a concentration of 2 mM and penetrates into the lens of isolated bovine eyes. Ibuprofen carboxylic acid has been found in bank filtrate and surface water, as well as influent and effluent wastewater, and is considered a micropollutant.
• Uses: The major metabolite of Ibuprofen; may reduce the risk of cataract by protecting lenticular enzymes.

Technology Process of Carboxyibuprofen

There total 1 articles about Carboxyibuprofen 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:

C21H33O8P (1346752-29-1) → Carboxyibuprofen (15935-54-3,58534-40-0,58534-41-1,58534-42-2,58534-43-3,116262-96-5,116262-97-6)

Guidance literature:

With porcine liver esterase; at 37 ℃; for 0.5h; pH=7.4; aq. phosphate buffer; Enzymatic reaction;

DOI:10.1124/jpet.111.180224

upstream raw materials:

C₂₁H₃₃O₈P

Refernces