1-Ethyl-3-methylpyridinium Ethyl Sulfate - ≥98% , CAS No.872672-50-9

CAS: 872672-50-9 Cat. No.: E121235 Molecular Weight: 247.31 EC Number: 680-030-4

GRADE & PURITY ≥98%

Synonyms

SB55280 | SCHEMBL193915 | 1-Ethyl-3-methylpyridin-1-ium ethyl sulfate | DTXSID10659765 | 1-ethyl-3-methylpyridin-1-ium;ethyl sulfate | MFCD08276374 | AKOS015856684 | 1-ethyl-3-methylpyridinium ethylsulfate | 1-Ethyl-3-methylpyridinium Ethyl Sulfate | 1-Et

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

SB55280 | SCHEMBL193915 | 1-Ethyl-3-methylpyridin-1-ium ethyl sulfate | DTXSID10659765 | 1-ethyl-3-methylpyridin-1-ium;ethyl sulfate | MFCD08276374 | AKOS015856684 | 1-ethyl-3-methylpyridinium ethylsulfate | 1-Ethyl-3-methylpyridinium Ethyl Sulfate | 1-Et

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: 504770407
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770407
• Canonical Smiles: CC[N+]1=CC=CC(=C1)C.CCOS(=O)(=O)[O-]
• IUPAC Name: 1-ethyl-3-methylpyridin-1-ium;ethyl sulfate
• InChIKey: ZTLWMUBOQHZKNS-UHFFFAOYSA-M
• INCHI: 1S/C8H12N.C2H6O4S/c1-3-9-6-4-5-8(2)7-9;1-2-6-7(3,4)5/h4-7H,3H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
• Isomeric SMILES: CC[N+]1=CC=CC(=C1)C.CCOS(=O)(=O)[O-]
• Molecular Weight: 247.31
• Reaxy-Rn: 10721208
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10721208&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Methylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methylpyridines
• Alternative Parents: Sulfuric acid monoesters Pyridinium derivatives Alkyl sulfates Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Not available
• Substituents: Methylpyridine - Pyridinium - Sulfuric acid monoester - Sulfate-ester - Alkyl sulfate - Sulfuric acid ester - Organic sulfuric acid or derivatives - Heteroaromatic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
• 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: Soluble in water; Soluble in Methanol,dichloromethane
• Sensitivity: Air Sensitive,Heat Sensitive
• Refractive Index: 1.5
• Molecular Weight: 247.310 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 247.088 Da
• Monoisotopic Mass: 247.088 Da
• Topological Polar Surface Area: 78.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 184.000
• 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: 2

XLogP3