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Chemical structure of (S)-(+)-Ibuprofen D3

GC64804

(S)-(+)-Ibuprofen D3

Also known as (2S)-3,3,3-trideuterio-2-[4-(2-methylpropyl)phenyl]propanoic acid

(S)-(+)-Ibuprofen D3 ((S)-Ibuprofen D3) is a deuterium labeled (S)-(+)-Ibuprofen

ChemicalCAS1329643-44-8MW209.3FormulaC13H15D3O2
CAS number
1329643-44-8
Molecular weight
209.3
Formula
C13H15D3O2
Solubility
Ethanol ： 100 mg/mL (477·78 mM; Need ultrasonic); DMSO ： 100 mg/mL (477·78 mM; Need ultrasonic)
InChIKey
HEFNNWSXXWATRW-PCXQMPHHSA-N
Catalogue number
GC64804
Brand
GLPBIO
Computed properties PubChem CID 59014963 · 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 [2H]C([2H])([2H])[C@@H](C1=CC=C(C=C1)CC(C)C)C(=O)O

Computed descriptors from PubChem (CID 59014963), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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