1-(2-Chloropyrimidin-4-yl)-3-methyl-1H-pyrazole-4-carbaldehyde - ≥95% , CAS No.1448307-66-1

CAS: 1448307-66-1 Cat. No.: M691459 Peso molecular: 222.63 PubChem CID: 73012315

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=NN(C=C1C=O)C2=NC(=NC=C2)Cl
• IUPAC Name: 1-(2-chloropyrimidin-4-yl)-3-methylpyrazole-4-carbaldehyde
• InChIKey: NGEXODJJSQPXEC-UHFFFAOYSA-N
• INCHI: 1S/C9H7ClN4O/c1-6-7(5-15)4-14(13-6)8-2-3-11-9(10)12-8/h2-5H,1H3
• Isómeros SMILES: CC1=NN(C=C1C=O)C2=NC(=NC=C2)Cl
• PubChem CID: 73012315
• Peso molecular: 222.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Halopyrimidines
          • Level6 2-halopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Halopyrimidines
• Direct Parent: 2-halopyrimidines
• Alternative Parents: Aryl-aldehydes Aryl chlorides Vinylogous amides Pyrazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halopyrimidine - Aryl-aldehyde - Aryl chloride - Aryl halide - Azole - Pyrazole - Vinylogous amide - Heteroaromatic compound - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aldehyde - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-halopyrimidines. These are aromatic compounds containing a pyrimidine ring substituted at the 2-position with a halogen atom.
• 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

Propiedades químicas y físicas

• Peso molecular: 222.630 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 222.031 Da
• Monoisotopic Mass: 222.031 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 240.000
• 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