4-(Styryl)pyrimidine , CAS No.39816-21-2

CAS: 39816-21-2 Cat. No.: S1319757 Summenformel: C₁₂H₁₀N₂ Molekulargewicht: 182.23 PubChem CID: 11252360

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Specifications

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Room temperature

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Namen und Kennungen

• Kanonisches Lächeln: C1=CC=C(C=C1)C=CC2=NC=NC=C2
• IUPAC Name: 4-[(E)-2-phenylethenyl]pyrimidine
• InChIKey: IQRWJYZHFFPIKP-VOTSOKGWSA-N
• INCHI: 1S/C12H10N2/c1-2-4-11(5-3-1)6-7-12-8-9-13-10-14-12/h1-10H/b7-6+
• Isomere SMILES: C1=CC=C(C=C1)/C=C/C2=NC=NC=C2
• PubChem CID: 11252360
• Molekulargewicht: 182.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Styrene - Pyrimidine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 182.220 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 182.084 Da
• Monoisotopic Mass: 182.084 Da
• Topological Polar Surface Area: 25.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 183.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1