RJR 2403 oxalate - ≥99%(HPLC) , CAS No.220662-95-3

CAS: 220662-95-3 Cat. No.: R287214 Molecular Weight: 252.27 PubChem CID: 23298272

GRADE & PURITY ≥99%(HPLC)

Synonyms

(E)-N-METHYL-4-(3-PYRIDINYL)-3-BUTEN-1-AMINEFUMARATE | (E)-N-methyl-4-pyridin-3-ylbut-3-en-1-amine;oxalic acid | AKOS024456353 | RJR-2403 oxalate | RJR-2403 (oxalate) | Oxalic acid--(3E)-N-methyl-4-(pyridin-3-yl)but-3-en-1-amine (1/1) | RJR-2403 (oxalate)

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

(E)-N-METHYL-4-(3-PYRIDINYL)-3-BUTEN-1-AMINEFUMARATE | (E)-N-methyl-4-pyridin-3-ylbut-3-en-1-amine;oxalic acid | AKOS024456353 | RJR-2403 oxalate | RJR-2403 (oxalate) | Oxalic acid--(3E)-N-methyl-4-(pyridin-3-yl)but-3-en-1-amine (1/1) | RJR-2403 (oxalate)

Specifications & Purity

≥99%(HPLC)

Biochemical and Physiological Mechanisms

A neuronal nicotinic receptor agonist, showing high selectivity for theα4β2 subtype (Kivalues are 26 and 36000 nM forα4β2 andα7 receptors respectively). Activein vivo.

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥99%(HPLC)

Names and Identifiers

• Canonical Smiles: CNCCC=CC1=CN=CC=C1.C(=O)(C(=O)O)O
• IUPAC Name: (E)-N-methyl-4-pyridin-3-ylbut-3-en-1-amine;oxalic acid
• InChIKey: WTIZFOAIQXMQHC-DPZBITMOSA-N
• INCHI: 1S/C10H14N2.C2H2O4/c1-11-7-3-2-5-10-6-4-8-12-9-10;3-1(4)2(5)6/h2,4-6,8-9,11H,3,7H2,1H3;(H,3,4)(H,5,6)/b5-2+
• Isomeric SMILES: CNCC/C=C/C1=CN=CC=C1.C(=O)(C(=O)O)O
• PubChem CID: 23298272
• Molecular Weight: 252.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Dicarboxylic acids and derivatives Heteroaromatic compounds Dialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Dicarboxylic acid or derivatives - Pyridine - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Secondary amine - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Amine - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• 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: 25.23, Max Conc. mM: 100
• Molecular Weight: 252.270 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 252.111 Da
• Monoisotopic Mass: 252.111 Da
• Topological Polar Surface Area: 99.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 203.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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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