Dimethyl pyrazine-2,6-dicarboxylate , CAS No.35042-26-3

CAS: 35042-26-3 Cat. No.: D1258001 Molecular Weight: 196.16

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CN=CC(=N1)C(=O)OC
• IUPAC Name: dimethyl pyrazine-2,6-dicarboxylate
• InChIKey: RSXGKDUYJPQZTL-UHFFFAOYSA-N
• INCHI: 1S/C8H8N2O4/c1-13-7(11)5-3-9-4-6(10-5)8(12)14-2/h3-4H,1-2H3
• Molecular Weight: 196.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrazines
        • Level5 Pyrazine carboxylic acids and derivatives
          • Level6 Pyrazine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrazines
• Intermediate Tree Nodes: Pyrazine carboxylic acids and derivatives
• Direct Parent: Pyrazine carboxylic acids
• Alternative Parents: Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazine carboxylic acid - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazine carboxylic acids. These are heterocyclic compounds containing a pyrazine ring substituted by one or more carboxylic acid groups.
• 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: 196.160 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 196.048 Da
• Monoisotopic Mass: 196.048 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 209.000
• 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