1-(4-Pyridyl)pyridinium chloride hydrochloride - ≥98% , CAS No.5421-92-1

CAS: 5421-92-1 Cat. No.: P101870 Molecular Weight: 229.11 Beilstein Registry Number: 3786515 EC Number: 226-543-5 PubChem CID: 79461

GRADE & PURITY ≥98%

Synonyms

4-pyridin-1-ium-1-ylpyridine chloride hydrochloride | 4-Pyridiniopyridinium dichloride | N-[4-pyridyl] pyridinium chloride hydrochloride | 1-(4-Pyridyl)pyridinium chloride hydrochloride | 1-(4-Pyridyl)pyridinium chloride, hydrochloride | SB55068 | 1-n-pro

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

4-pyridin-1-ium-1-ylpyridine chloride hydrochloride | 4-Pyridiniopyridinium dichloride | N-[4-pyridyl] pyridinium chloride hydrochloride | 1-(4-Pyridyl)pyridinium chloride hydrochloride | 1-(4-Pyridyl)pyridinium chloride, hydrochloride | SB55068 | 1-n-pro

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504755376
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755376
• Canonical Smiles: C1=CC=[N+](C=C1)C2=CC=NC=C2.Cl.[Cl-]
• IUPAC Name: 4-pyridin-1-ium-1-ylpyridine;chloride;hydrochloride
• InChIKey: QZOFFMRDIRXGKJ-UHFFFAOYSA-M
• INCHI: 1S/C10H9N2.2ClH/c1-2-8-12(9-3-1)10-4-6-11-7-5-10;;/h1-9H;2*1H/q+1;;/p-1
• Isomeric SMILES: C1=CC=[N+](C=C1)C2=CC=NC=C2.Cl.[Cl-]
• WGK Germany: 3
• PubChem CID: 79461
• Molecular Weight: 229.11
• Beilstein: 3786515
• Reaxy-Rn: 3786515

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinium derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinium derivatives
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic chloride salts Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinium - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Hydrochloride - Organic salt - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinium derivatives. These are compounds containing a pyridinium ring, which is the cationic form of pyridine.
• 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

• Sensitivity: Hygroscopic
• Melt Point(°C): 166-170°C
• Molecular Weight: 229.100 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 228.022 Da
• Monoisotopic Mass: 228.022 Da
• Topological Polar Surface Area: 16.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 124.000
• 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: 3

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