PHA 568487 - ≥99%(HPLC) , CAS No.527680-57-5

CAS: 527680-57-5 Cat. No.: P287573 Molecular Weight: 404.41 PubChem CID: 56972212

GRADE & PURITY ≥99%(HPLC)

Synonyms

AKOS024457450 | F81778 | 1,4-Benzodioxin-6-carboxamide, N-((3R)-1-azabicyclo(2.2.2)oct-3-yl)-2,3-dihydro-, (2E)-2-butenedioate (1:1) | SCHEMBL6290975 | SCHEMBL6290972 | N-(3R)-1-AZABICYCLO[2.2.2]OCT-3-YL-2,3-DIHYDRO-1,4-BENZODIOXIN-6-CARBOXAMIDE FUMARATE

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AKOS024457450 | F81778 | 1, 4-Benzodioxin-6-carboxamide, N-((3R)-1-azabicyclo(2.2.2)oct-3-yl)-2, 3-dihydro-, (2E)-2-butenedioate (1:1) | SCHEMBL6290975 | SCHEMBL6290972 | N-(3R)-1-AZABICYCLO[2.2.2]OCT-3-YL-2, 3-DIHYDRO-1, 4-BENZODIOXIN-6-CARBOXAMIDE FUMARATE

Specifications & Purity

≥99%(HPLC)

Biochemical and Physiological Mechanisms

Agonist of theα7 nicotinic acetylcholine receptor (Kivalues are 44 and 2800 forα7 and 5-HT3respectively, IC50values are > 100μM forα3β4 andα1β1δγrespectively, and % inhibition is < 1 and 5% forα4β2 and hERG respectively). Orally active and brain penetrant

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Action Type

AGONIST

Purity

≥99%(HPLC)

Names and Identifiers

• Pubchem Sid: 488201802
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201802
• Canonical Smiles: C1CN2CCC1C(C2)NC(=O)C3=CC4=C(C=C3)OCCO4.C(=CC(=O)O)C(=O)O
• IUPAC Name: N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;(E)-but-2-enedioic acid
• InChIKey: QYQZUGYJVHHHEE-QDSMGTAFSA-N
• INCHI: 1S/C16H20N2O3.C4H4O4/c19-16(17-13-10-18-5-3-11(13)4-6-18)12-1-2-14-15(9-12)21-8-7-20-14;5-3(6)1-2-4(7)8/h1-2,9,11,13H,3-8,10H2,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m0./s1
• Isomeric SMILES: C1CN2CCC1[C@H](C2)NC(=O)C3=CC4=C(C=C3)OCCO4.C(=C/C(=O)O)\C(=O)O
• PubChem CID: 56972212
• Molecular Weight: 404.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Quinuclidines Alkyl aryl ethers Unsaturated fatty acids Piperidines Para dioxins Dicarboxylic acids and derivatives Benzenoids Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Carboxylic acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Not available
• Substituents: Benzo-1,4-dioxane - Quinuclidine - Alkyl aryl ether - Dicarboxylic acid or derivatives - Para-dioxin - Piperidine - Unsaturated fatty acid - Benzenoid - Fatty acid - Fatty acyl - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Oxacycle - Azacycle - Carboxylic acid derivative - Ether - Carboxylic acid - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organooxygen compound - Amine - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.
• External Descriptors: Not available

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

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 40.44, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 40.44, Max Conc. mM: 100
• Molecular Weight: 404.400 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 404.158 Da
• Monoisotopic Mass: 404.158 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 514.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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