calcium bis(3-acetamidopropane-1-sulfonate)

• ChemBase ID: 158823
• Molecular Formular: C10H20CaN2O8S2
• Molecular Mass: 400.4824
• Monoisotopic Mass: 400.02869859
• SMILES: CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2]
• Canonical SMILES: CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2]
• InChI: InChI=1S/2C5H11NO4S.Ca/c2*1-5(7)6-3-2-4-11(8,9)10;/h2*2-4H2,1H3,(H,6,7)(H,8,9,10);/q;;+2/p-2
• InChIKey: BUVGWDNTAWHSKI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(3-acetamidopropane-1-sulfonate)
• IUPAC Traditional name: calcium bis(acamprosate(1-))
• Synonyms: 3-(Acetylamino)-1-propanesulfonic Acid Calcium Salt; Alcomed; Aotal; Ca-AOTA; Calcium N-Acetylhomotaurinate; Calcium Acamprosate; Calcium Bisacetyl Homotaurine; Campral EC; Sobriol; Acamprosate Calcium

Database IDs

• CAS Number: 77337-73-6
• PubChem SID: 162252958
• PubChem CID: 155434

CALCULATED PROPERTIES

• Acid pKa: -1.1448904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.1027274
• LogD (pH = 7.4): -4.1027603
• Log P: -2.8292274
• Molar Refractivity: 37.7926 cm^3
• Polarizability: 15.850004 Å^3
• Polar Surface Area: 86.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A120000

Acamprosate is a synthetic amino acid and a neurotransmitter analogue that is used as an alcohol deterrent in management of alcohol dependence and abuse. Acamprosate was approved for use in the therapy of alcohol dependence and abuse in the United States

REFERENCES

• Gerra, G., et al.: Neuroendocrinology Letters, 14, 119 (1992)
• Spanagel, R., et al.: Psychopharmacology, 139, 39 (1992)
• Schneider, U., et al.: Pharmacopsychiatry, 31, 110 (1992)