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Ibuprofen-[13C,d3]

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General Information
Catalog: BLP-012684
CAS: 1261394-40-4
Molecular Formula: C12[13C]H15D3O2
Molecular Weight: 210.29

Chemical Structure

Description	Ibuprofen-[13C,d3] is the labelled analogue of Ibuprofen, which is a nonsteroidal anti-inflammatory drug. Ibuprofen is an inhibitor of COX-1 and COX-2 with IC50 of 13 μM and 370 μM, respectively.
Synonyms	Ibuprofen 13C D3; α-Methyl-13C,d3-4-(isobutyl)phenylacetic Acid; [13C,2H3]-Ibuprofen
IUPAC Name	3,3,3-trideuterio-2-[4-(2-methylpropyl)phenyl](3-13C)propanoic acid
Related CAS	15687-27-1 (unlabelled)
Canonical SMILES	CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
InChI	InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/i3+1D3
InChI Key	HEFNNWSXXWATRW-LBDFIVMYSA-N
Melting Point	70-74°C
Purity	95% by HPLC; 95% atom 13C; 95% atom D
Density	1.0±0.1 g/cm3
Solubility	Soluble in Chloroform, Ethanol, Ethyl Acetate
Appearance	White solid
Storage	Store at -20°C