2-(Pyrazin-2-yl)malonaldehyde - ≥95% , CAS No.13481-00-0

CAS: 13481-00-0 Cat. No.: M700072 Molecular Weight: 150.14 EC Number: 674-218-5 PubChem CID: 2737234

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CN=C(C=N1)C(C=O)C=O
• IUPAC Name: 2-pyrazin-2-ylpropanedial
• InChIKey: JMZSRARKHGBIFL-UHFFFAOYSA-N
• INCHI: 1S/C7H6N2O2/c10-4-6(5-11)7-3-8-1-2-9-7/h1-6H
• Isomeric SMILES: C1=CN=C(C=N1)C(C=O)C=O
• PubChem CID: 2737234
• Molecular Weight: 150.14

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: Pyrazines
• Alternative Parents: 1,3-dicarbonyl compounds Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,3-dicarbonyl compound - Pyrazine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aldehyde - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazines. These are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
• 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

• Melt Point(°C): 205-208(dec)
• Molecular Weight: 150.130 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 150.043 Da
• Monoisotopic Mass: 150.043 Da
• Topological Polar Surface Area: 59.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 141.000
• 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