5-HT4 antagonist 1 - ≥98% , CAS No.261766-73-8

CAS: 261766-73-8 Cat. No.: H1298378 Molecular Weight: 480.6

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)S(=O)(=O)CCCN2CCC(CC2)CNC(=O)C3=C4C(=CC=C3)OCCO4
• IUPAC Name: N-[[1-[3-(4-methylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• InChIKey: AUXZCLHKLUWDDZ-UHFFFAOYSA-N
• INCHI: 1S/C23H36N4O5S/c1-25-11-13-27(14-12-25)33(29,30)17-3-8-26-9-6-19(7-10-26)18-24-23(28)20-4-2-5-21-22(20)32-16-15-31-21/h2,4-5,19H,3,6-18H2,1H3,(H,24,28)
• Molecular Weight: 480.6

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: N-methylpiperazines Alkyl aryl ethers Piperidines Para dioxins Organosulfonamides Organic sulfonamides Benzenoids Sulfonyls Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Alkyl aryl ether - N-alkylpiperazine - N-methylpiperazine - 1,4-diazinane - Para-dioxin - Piperazine - Piperidine - Benzenoid - Organic sulfonic acid amide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary aliphatic amine - Amino acid or derivatives - Secondary carboxylic acid amide - Tertiary amine - Carboxamide group - Azacycle - Oxacycle - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organonitrogen compound - Organic oxide - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Amine - Hydrocarbon derivative - 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

• Molecular Weight: 480.600 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 480.241 Da
• Monoisotopic Mass: 480.241 Da
• Topological Polar Surface Area: 99.800 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 730.000
• 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: 1