Pyrazin-2-yl(pyridin-3-yl)methanone - ≥98% , CAS No.188631-00-7

CAS: 188631-00-7 Cat. No.: P1016462 Molecular Weight: 185.19 PubChem CID: 10726177

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CN=C1)C(=O)C2=NC=CN=C2
• IUPAC Name: pyrazin-2-yl(pyridin-3-yl)methanone
• InChIKey: CONJEIYQIFJXGJ-UHFFFAOYSA-N
• INCHI: 1S/C10H7N3O/c14-10(8-2-1-3-11-6-8)9-7-12-4-5-13-9/h1-7H
• Isomeric SMILES: C1=CC(=CN=C1)C(=O)C2=NC=CN=C2
• PubChem CID: 10726177
• Molecular Weight: 185.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazine carboxylic acids and derivatives
• Alternative Parents: Pyridinecarboxylic acids and derivatives Aryl ketones Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid or derivatives - Pyrazine carboxylic acid or derivatives - Aryl ketone - Pyridine - Heteroaromatic compound - Ketone - Azacycle - 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 and derivatives. These are heterocyclic compounds containing a pyrazine ring substituted by one or more carboxylic acid groups (or derivatives thereof).
• 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: 185.180 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 185.059 Da
• Monoisotopic Mass: 185.059 Da
• Topological Polar Surface Area: 55.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 208.000
• 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