[(3-acetamidopropanesulfonyl)oxy]calcio 3-acetamidopropane-1-sulfonate

• ChemBase ID: 154005
• Molecular Formular: C10H20CaN2O8S2
• Molecular Mass: 400.4824
• Monoisotopic Mass: 400.02869859
• SMILES: CC(=O)NCCCS(=O)(=O)O[Ca]OS(=O)(=O)CCCNC(=O)C
• Canonical SMILES: CC(=O)NCCCS(=O)(=O)O[Ca]OS(=O)(=O)CCCNC(=O)C
• 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: [(3-acetamidopropanesulfonyl)oxy]calcio 3-acetamidopropane-1-sulfonate
• IUPAC Traditional name: [(3-acetamidopropanesulfonyl)oxy]calcio 3-acetamidopropane-1-sulfonate
• Synonyms: 3-(Acetylamino)-1-propanesulfonic acid calcium salt (2:1); Acamprosate calcium

Database IDs

• CAS Number: 77337-73-6
• EC Number: 278-665-3
• PubChem SID: 162248144
• PubChem CID: 71311775

CALCULATED PROPERTIES

• Acid pKa: 14.060518
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8732007
• LogD (pH = 7.4): -2.8732002
• Log P: -2.8732
• Molar Refractivity: 75.3998 cm^3
• Polarizability: 34.40962 Å^3
• Polar Surface Area: 144.94 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >5 mg/mL
• Apperance: powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C5H10Ca0.5NO4S

DETAILS

Sigma Aldrich - A6981

Biochem/physiol Actions
Acamprosate calcium is a GABA γ-aminobutyric acid agonist.
Application
Acamprosate calcium is a GABA γ-aminobutyric acid agonist. Acamprosate calcium has been used in alcohol dependence treatments and may be an effective augmentation therapy in patients with treatment-resistant anxiety.