3-Amino-5-chloropyrazine-2-carboxylic acid - ≥97% , CAS No.1260663-68-0

CAS: 1260663-68-0 Cat. No.: A733592 Molecular Weight: 173.56 EC Number: 820-248-0 PubChem CID: 53418769

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(N=C(C(=N1)C(=O)O)N)Cl
• IUPAC Name: 3-amino-5-chloropyrazine-2-carboxylic acid
• InChIKey: QSLXZTVOEMVHSL-UHFFFAOYSA-N
• INCHI: 1S/C5H4ClN3O2/c6-2-1-8-3(5(10)11)4(7)9-2/h1H,(H2,7,9)(H,10,11)
• Isomeric SMILES: C1=C(N=C(C(=N1)C(=O)O)N)Cl
• PubChem CID: 53418769
• Molecular Weight: 173.56

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: Aminopyrazines Imidolactams Aryl chlorides Vinylogous amides Heteroaromatic compounds Amino acids Carboxylic acids Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazine carboxylic acid - Aminopyrazine - Aryl chloride - Aryl halide - Imidolactam - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Azacycle - Carboxylic acid - Amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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: 173.560 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 172.999 Da
• Monoisotopic Mass: 172.999 Da
• Topological Polar Surface Area: 89.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 166.000
• 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