3-(Dimethylamino)-1-(2-pyrazinyl)-2-propen-1-one , CAS No.111781-53-4

CAS: 111781-53-4 Cat. No.: D1273522 Molecular Weight: 177.21 EC Number: 884-352-8 PubChem CID: 5825354

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN(C)C=CC(=O)C1=NC=CN=C1
• IUPAC Name: (E)-3-(dimethylamino)-1-pyrazin-2-ylprop-2-en-1-one
• InChIKey: CLHUZMQFALLXDS-ZZXKWVIFSA-N
• INCHI: 1S/C9H11N3O/c1-12(2)6-3-9(13)8-7-10-4-5-11-8/h3-7H,1-2H3/b6-3+
• Isomeric SMILES: CN(C)/C=C/C(=O)C1=NC=CN=C1
• PubChem CID: 5825354
• Molecular Weight: 177.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Aryl ketones
• Alternative Parents: Pyrazines Vinylogous amides Heteroaromatic compounds Enones Acryloyl compounds Trialkylamines Enamines Azacyclic compounds Allylamines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl ketone - Pyrazine - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Vinylogous amide - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Enamine - Organoheterocyclic compound - Azacycle - Allylamine - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group.
• 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): 131-133°
• Molecular Weight: 177.200 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 177.09 Da
• Monoisotopic Mass: 177.09 Da
• Topological Polar Surface Area: 46.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 201.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1