3-Hydroxy-5-phenyl-2-pyrazinecarboxamide - ≥97% , CAS No.67602-10-2

CAS: 67602-10-2 Cat. No.: H1029873 Peso molecular: 215.21 PubChem CID: 291689

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2=CN=C(C(=O)N2)C(=O)N
• IUPAC Name: 2-oxo-6-phenyl-1H-pyrazine-3-carboxamide
• InChIKey: ITBVPOQBGPPMDO-UHFFFAOYSA-N
• INCHI: 1S/C11H9N3O2/c12-10(15)9-11(16)14-8(6-13-9)7-4-2-1-3-5-7/h1-6H,(H2,12,15)(H,14,16)
• Isómeros SMILES: C1=CC=C(C=C1)C2=CN=C(C(=O)N2)C(=O)N
• PubChem CID: 291689
• Peso molecular: 215.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrazines
• Intermediate Tree Nodes: Pyrazine carboxylic acids and derivatives
• Direct Parent: Pyrazinecarboxamides
• Alternative Parents: 2-heteroaryl carboxamides Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazinecarboxamide - 2-heteroaryl carboxamide - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Lactam - Primary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazinecarboxamides. These are compounds containing a pyrazine ring which bears a carboxamide.
• 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

Propiedades químicas y físicas

• Peso molecular: 215.210 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 215.069 Da
• Monoisotopic Mass: 215.069 Da
• Topological Polar Surface Area: 84.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 379.000
• 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