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

CAS: 527680-57-5 Cat. No.: P287573 Peso molecular: 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

Conservar a -20°C,Desecado

Shipped In

Hielera + almohadillas de hielo

Specifications

Sinónimos

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

Especificaciones y pureza

≥99%(HPLC)

Mecanismos bioquímicos y fisiológicos

Agonista del receptor de acetilcolina nicotínicoα7 (los valores K son 44 y 2800 paraα7 y 5-HT3respectivamente, los valores IC50 son > 100μM paraα3β4 yα1β1δγrespectivamente, y el % de inhibición es < 1 y 5% paraα4β2 y hERG respectivamente). Activo por vía

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C, Desecado

Enviado en

Hielera + almohadillas de hielo

Tipo de acción

AGONIST

Pureza

≥99%(HPLC)

Nombres e identificadores

• Pubchem Sid: 488201802
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201802
• Sonrisas canónicas: 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
• Isómeros SMILES: C1CN2CCC1[C@H](C2)NC(=O)C3=CC4=C(C=C3)OCCO4.C(=C/C(=O)O)\C(=O)O
• PubChem CID: 56972212
• Peso molecular: 404.41

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Solvent:water, Max Conc. mg/mL: 40.44, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 40.44, Max Conc. mM: 100
• Peso molecular: 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

XLogP3