Ibuprofen aluminumProduct ingredient for Ibuprofen
- Name
- Ibuprofen aluminum
- Drug Entry
- Ibuprofen
Ibuprofen is a non-steroidal anti-inflammatory drug (NSAID) derived from propionic acid and it is considered the first of the propionics.7 The formula of ibuprofen is 2-(4-isobutylphenyl) propionic acid and its initial development was in 1960 while researching for a safer alternative for aspirin.8 Ibuprofen was finally patented in 1961 and this drug was first launched against rheumatoid arthritis in the UK in 1969 and USA in 1974. It was the first available over-the-counter NSAID.9
On the available products, ibuprofen is administered as a racemic mixture. Once administered, the R-enantiomer undergoes extensive interconversion to the S-enantiomer in vivo by the activity of the alpha-methylacyl-CoA racemase. In particular, it is generally proposed that the S-enantiomer is capable of eliciting stronger pharmacological activity than the R-enantiomer.24
- Accession Number
- DBSALT002285
- Structure
Structure for Ibuprofen aluminum (DBSALT002285)
- Synonyms
- Not Available
- UNII
- D0YGZ1VO1B
- CAS Number
- 61054-06-6
- Weight
- Average: 454.543
Monoisotopic: 454.2299877 - Chemical Formula
- C26H35AlO5
- InChI Key
- QAZIXAUMDFPQRW-UHFFFAOYSA-K
- InChI
- InChI=1S/2C13H18O2.Al.H2O/c2*1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;;/h2*4-7,9-10H,8H2,1-3H3,(H,14,15);;1H2/q;;+3;/p-3
- IUPAC Name
- aluminium(3+) ion bis(2-[4-(2-methylpropyl)phenyl]propanoate) hydroxide
- SMILES
- [OH-].[Al+3].CC(C)CC1=CC=C(C=C1)C(C)C([O-])=O.CC(C)CC1=CC=C(C=C1)C(C)C([O-])=O
- External Links
- ChemSpider
- 8065861
- Predicted Properties
Property Value Source Water Solubility 0.000121 mg/mL ALOGPS logP 6.79 ALOGPS logP 3.84 Chemaxon logS -6.6 ALOGPS pKa (Strongest Acidic) 4.85 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 40.13 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 71.57 m3·mol-1 Chemaxon Polarizability 23.35 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon