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3-(4-Chlorophenyl)-4-hydroxybutyric acid-[13C6] sodium salt

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General Information
Catalog: BLP-006539
Molecular Formula: C4[13C]6H10ClO3.Na
Molecular Weight: 242.58

Chemical Structure

Description	3-(4-Chlorophenyl)-4-hydroxybutyric acid-[13C6] sodium salt is the labelled salt of 3-(4-Chlorophenyl)-4-hydroxybutyric acid, which is the metabolite of Baclofen.
Synonyms	[13C6]-3-(4-Chlorophenyl)-4-hydroxybutyric acid, sodium salt; [13C6]-Baclofen metabolite; Baclofen Impurity 2-13C6 Sodium salt
IUPAC Name	sodium;3-(4-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-4-hydroxybutanoate
Related CAS	1346603-21-1 (unlabelled) 52977-95-4 (unlabelled free acid)
Canonical SMILES	C1=CC(=CC=C1C(CC(=O)[O-])CO)Cl.[Na+]
InChI	InChI=1S/C10H11ClO3.Na/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14;/h1-4,8,12H,5-6H2,(H,13,14);/q;+1/p-1/i1+1,2+1,3+1,4+1,7+1,9+1;
InChI Key	YNPCWJFLKBMRIL-YVDVYQGBSA-M
Purity	≥98%; ≥99% atom 13C
Solubility	Soluble in DMSO, Methanol, Water
Appearance	Off-white Solid
Storage	Store at -20°C