Bunaftide - Moligand™,≥98%,Mixture of isomers , CAS No.32421-46-8

CAS: 32421-46-8 Cat. No.: B693957 Molecular Weight: 326.48 EC Number: 251-027-1

GRADE & PURITY Moligand™, ≥98%, Mixture of isomers

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

Moligand™, ≥98%, Mixture of isomers

Biochemical and Physiological Mechanisms

Bunaftide (Bunaphtid) has antiarrhythmic effects and inhibits aconitine-induced ventricular tachycardia.

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.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCN(CCN(CC)CC)C(=O)C1=CC=CC2=CC=CC=C21
• IUPAC Name: N-butyl-N-[2-(diethylamino)ethyl]naphthalene-1-carboxamide
• InChIKey: WWGZXRYELYWJBD-UHFFFAOYSA-N
• INCHI: 1S/C21H30N2O/c1-4-7-15-23(17-16-22(5-2)6-3)21(24)20-14-10-12-18-11-8-9-13-19(18)20/h8-14H,4-7,15-17H2,1-3H3
• Isomeric SMILES: CCCCN(CCN(CC)CC)C(=O)C1=CC=CC2=CC=CC=C21
• Alternate CAS: 32421-46-8
• MeSH Entry Terms: Bunaftide;Bunaftine;Bunaphtide;Bunaphtine
• Molecular Weight: 326.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxamides
• Alternative Parents: Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1-naphthalenecarboxamide - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenecarboxamides. These are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.
• 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: 326.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 326.236 Da
• Monoisotopic Mass: 326.236 Da
• Topological Polar Surface Area: 23.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 367.000
• 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