calcium bis(3-acetamido(2H6)propane-1-sulfonate)

• ChemBase ID: 158824
• 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-acetamido(^2H₆)propane-1-sulfonate)
• IUPAC Traditional name: calcium bis(3-acetamido(^2H₆)propane-1-sulfonate)
• Synonyms: Calcium Acetylhomotaurinate-d12 Trihydrate; Acamprosate-d12 Calcium Trihydrate

Database IDs

• PubChem SID: 162252959
• PubChem CID: 46204688

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 to Off-White Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A120002

Labelled Acamprosate Calcium (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 de

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)