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Acamprosate-[d12] Calcium

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General Information
Catalog: BLP-011550
CAS: 1225580-91-5
Molecular Formula: 2(C5H4D6NO4S)•Ca
Molecular Weight: 412.55

Chemical Structure

Description	Acamprosate-[d12] Calcium is the labelled salt of Acamprosate. Acamprosate is a synthetic amino acid and a neurotransmitter analogue that is used as an alcohol deterrent in management of alcohol dependence and abuse.
Synonyms	Acamprosate-d12 Calcium (di-n-propyl-d12); Calcium Acetylhomotaurite-d12; 3-(Acetylamino)-1-propanesulfonic Acid-d6 Calcium Salt (2:1); Acamprosate-d12 Calcium (dipropyl-d12); Calcium Acetylhomotaurinate-d12 (dipropyl-d12)
IUPAC Name	calcium;3-acetamido-1,1,2,2,3,3-hexadeuteriopropane-1-sulfonate
Related CAS	77337-73-6 (unlabelled) 77337-76-9 (unlabelled free acid)
Canonical SMILES	CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2]
InChI	InChI=1S/2C5H11NO4S.Ca/c21-5(7)6-3-2-4-11(8,9)10;/h22-4H2,1H3,(H,6,7)(H,8,9,10);/q;;+2/p-2/i2*2D2,3D2,4D2;
InChI Key	BUVGWDNTAWHSKI-CSAJIOQGSA-L
Melting Point	>300°C
Purity	95% by HPLC; 98% atom D
Solubility	Soluble in Water (Slightly)
Appearance	White to Off-white Solid
Storage	Store at 2-8°C under inert atmosphere