3-(1H-imidazol-1-yl)pyrazine-2-carboxylic acid - ≥95% , CAS No.717848-23-2

CAS: 717848-23-2 Cat. No.: H1341060 Molecular Weight: 190.16 PubChem CID: 26967278

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CN=C(C(=N1)C(=O)O)N2C=CN=C2
• IUPAC Name: 3-imidazol-1-ylpyrazine-2-carboxylic acid
• InChIKey: CRPWLCYSHYRTIA-UHFFFAOYSA-N
• INCHI: 1S/C8H6N4O2/c13-8(14)6-7(11-2-1-10-6)12-4-3-9-5-12/h1-5H,(H,13,14)
• Isomeric SMILES: C1=CN=C(C(=N1)C(=O)O)N2C=CN=C2
• PubChem CID: 26967278
• Molecular Weight: 190.16

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: Imidazolyl carboxylic acids and derivatives N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazine carboxylic acid - Imidazolyl carboxylic acid derivative - N-substituted imidazole - Azole - Imidazole - Vinylogous amide - Heteroaromatic compound - Carboxylic acid derivative - Azacycle - Carboxylic acid - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - 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: 190.160 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 190.049 Da
• Monoisotopic Mass: 190.049 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 223.000
• 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