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Chemical structure of m-isobutyl Ibuprofen

GC91669

m-isobutyl Ibuprofen

Also known as 2-[3-(2-methylpropyl)phenyl]propanoic acid

m-isobutyl Ibuprofen is a potential impurity in commercial preparations of the non-steroidal anti-inflammatory drug (NSAID) and COX inhibitor ibuprofen

ChemicalCAS66622-47-7MW206.3FormulaC13H18O2
CAS number
66622-47-7
Molecular weight
206.3
Formula
C13H18O2
Solubility
Acetonitrile： Soluble,DMSO： Soluble
InChIKey
SFVKLYXPBKITCE-UHFFFAOYSA-N
Catalogue number
GC91669
Brand
GLPBIO
Computed properties PubChem CID 11424295 · XLogP 3.5 · TPSA 37.3 Ų · H-bond donors 1
XLogP
3.5
TPSA
37.3 Ų
H-bond donors
1
H-bond acceptors
2
Rotatable bonds
4
Heavy atoms
15

SMILES CC(C)CC1=CC(=CC=C1)C(C)C(=O)O

Computed descriptors from PubChem (CID 11424295), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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