Acamprosate Calcium - ≥98% , GABA-A receptor; anion channel positive modulator, CAS No.77337-73-6, GABA-A receptor; anion channel positive modulator

CAS: 77337-73-6 Cat. No.: A151071 Molecular Weight: 400.47 EC Number: 278-665-3

GRADE & PURITY ≥98%

Synonyms

ACAMPROSATE CALCIUM [WHO-DD] | calcium 3-acetamidopropane-1-sulfonate | Z1696861853 | ACAMPROSATE CALCIUM [MI] | Calcium(2+) 3-(acetylamino)propanesulphonate | Calcium 3-(acetylamino)propane-1-sulfonate | Monocalcium bis(3-acetamidopropane-1-sulfonate) |

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

ACAMPROSATE CALCIUM [WHO-DD] | calcium 3-acetamidopropane-1-sulfonate | Z1696861853 | ACAMPROSATE CALCIUM [MI] | Calcium(2+) 3-(acetylamino)propanesulphonate | Calcium 3-(acetylamino)propane-1-sulfonate | Monocalcium bis(3-acetamidopropane-1-sulfonate) |

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

GABA receptor agonist and modulator of glutamatergic systems. Reduces alcohol consumption in animal models of alcohol addiction.

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Mechanism of action

GABA-A receptor; anion channel positive modulator

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488188265
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188265
• Canonical Smiles: CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2]
• IUPAC Name: calcium;3-acetamidopropane-1-sulfonate
• InChIKey: BUVGWDNTAWHSKI-UHFFFAOYSA-L
• 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
• Isomeric SMILES: CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2]
• WGK Germany: 3
• RTECS: TZ6357000
• Alternate CAS: 77337-76-9
• Molecular Weight: 400.47
• Reaxy-Rn: 8945911
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8945911&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Organosulfonic acids
• Alternative Parents: Sulfonyls Alkanesulfonic acids Acetamides Secondary carboxylic acid amides Organic calcium salts Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Organosulfonic acid - Sulfonyl - Acetamide - Alkanesulfonic acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic calcium salt - Carbonyl group - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
• External Descriptors: organic calcium salt

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 10.01, Max Conc. mM: 50
• Sensitivity: Moisture sensitive
• Melt Point(°C): 270°C(lit.)
• Molecular Weight: 400.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 400.029 Da
• Monoisotopic Mass: 400.029 Da
• Topological Polar Surface Area: 189.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 202.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3