Ethyl 2-(methylsulfonyl)isonicotinate - ≥95% , CAS No.1864061-56-2

CAS: 1864061-56-2 Cat. No.: E936877 Formula: C₉H₁₁NO₄S Peso molecolare: 229.260

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

CCOC(=O)C1=CC(=NC=C1)S(=O)(=O)C

IUPAC Name

ethyl 2-methylsulfonylpyridine-4-carboxylate

InChIKey

VQROUAXJTAIPRJ-UHFFFAOYSA-N

INCHI

1S/C9H11NO4S/c1-3-14-9(11)7-4-5-10-8(6-7)15(2,12)13/h4-6H,3H2,1-2H3

Peso molecolare

229.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Polyhalopyridines Methylpyridines Fatty acid esters 2-halopyridines Sulfones Heteroaromatic compounds Enoate esters Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Azacyclic compounds Aldimines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Polyhalopyridine - 2-halopyridine - Methylpyridine - Fatty acid ester - Fatty acyl - Heteroaromatic compound - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Sulfonyl - Sulfone - Carboxylic acid ester - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Imine - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid 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

Proprietà chimiche e fisiche

• Peso molecolare: 229.260 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 229.041 Da
• Monoisotopic Mass: 229.041 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 319.000
• 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