Mallorepine - ≥95% , CAS No.767-98-6

CAS: 767-98-6 Cat. No.: M1354868 PubChem CID: 13027

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: CN1C=CC(=O)C(=C1)C#N
• IUPAC Name: 1-methyl-4-oxopyridine-3-carbonitrile
• InChIKey: VVNHMAOQCMDJHT-UHFFFAOYSA-N
• INCHI: 1S/C7H6N2O/c1-9-3-2-7(10)6(4-8)5-9/h2-3,5H,1H3
• SMILES isoméricas: CN1C=CC(=O)C(=C1)C#N
• CAS alternativo: 767-98-6
• PubChem CID: 13027
• Termos de entrada MeSH: 3-cyano-1-methyl-4-pyridone;mallorepine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass 3-pyridinecarbonitriles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: 3-pyridinecarbonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-pyridinecarbonitriles
• Alternative Parents: Dihydropyridines Vinylogous amides Heteroaromatic compounds Cyclic ketones Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-pyridinecarbonitrile - Dihydropyridine - Hydropyridine - Vinylogous amide - Heteroaromatic compound - Cyclic ketone - Carbonitrile - Nitrile - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 3-pyridinecarbonitriles. These are organic compounds containing a pyridine ring substituted at the 3-position by a carbonitrile 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

Propriedades químicas e físicas

• Peso molecular: 134.140 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 134.048 Da
• Monoisotopic Mass: 134.048 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 267.000
• 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