calcium bis(3-(2H3)acetamidopropane-1-sulfonate)

• ChemBase ID: 158825
• Molecular Formular: C10H20CaN2O8S2
• Molecular Mass: 400.4824
• Monoisotopic Mass: 400.02869859
• SMILES: N(CCCS(=O)(=O)[O-])C(=O)C.N(CCCS(=O)(=O)[O-])C(=O)C.[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-(^2H₃)acetamidopropane-1-sulfonate)
• IUPAC Traditional name: calcium bis(3-(^2H₃)acetamidopropane-1-sulfonate)
• Synonyms: Calcium Acetylhomotaurinate-d6 Trihydrate; Acamprosate-d6 Calcium Trihydrate

Database IDs

• PubChem SID: 162252960
• PubChem CID: 46204690

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

DETAILS

Toronto Research Chemicals - A120003

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)