4-Phenylbutyric Acid-[d11]

Category	Virus Protease
CAS	358730-86-6
Description	4-Phenylbutyric acid-d11 (4-PBA-d11) is the deuterium labeled 4-Phenylbutyric acid. 4-Phenylbutyric acid (4-PBA) is an inhibitor of HDAC and endoplasmic reticulum (ER) stress, used in cancer and infection research.

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Synonyms	4-Phenylbutyric D11 Acid; Benzene-d5-butanoic-d6 Acid; Benzenebutanoic Acid-d11; 4-Phenyl-n-butyric Acid-d11; γ-Phenylbutanoic Acid-d11; NSC 295-d11
IUPAC Name	2,2,3,3,4,4-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid
Molecular Weight	175.27
Molecular Formula	C10HD11O2
Canonical SMILES	C1=CC=C(C=C1)CCCC(=O)O
InChI	InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)/i1D,2D,3D,4D2,5D,6D,7D2,8D2
InChIKey	OBKXEAXTFZPCHS-VRWITDQQSA-N
Melting Point	48-50°C
Purity	≥99%; ≥99% atom D
Solubility	Slightly soluble in Chloroform, Methanol
Appearance	White Solid
Application	A chemical chaperone involved in protein-folding disorders.
Storage	Store at 2-8°C
Complexity	137
Exact Mass	175.15300
In Vitro	Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and Metabolic profiles of drugs.
PSA	37.30000
Target	HDAC; Virus Protease
XLogP3-AA	2.4