Ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate - ≥95% , CAS No.108381-23-3

CAS: 108381-23-3 Cat. No.: E1049223 Peso molecular: 214.65 PubChem CID: 59868739

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: CCOC(=O)C1=C(N=C(N=C1C)Cl)C
• IUPAC Name: ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate
• InChIKey: QWWCHVHQVYFMJU-UHFFFAOYSA-N
• INCHI: 1S/C9H11ClN2O2/c1-4-14-8(13)7-5(2)11-9(10)12-6(7)3/h4H2,1-3H3
• Isómeros SMILES: CCOC(=O)C1=C(N=C(N=C1C)Cl)C
• PubChem CID: 59868739
• Peso molecular: 214.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidinecarboxylic acids and derivatives
          • Level6 Pyrimidinecarboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidinecarboxylic acids and derivatives
• Direct Parent: Pyrimidinecarboxylic acids
• Alternative Parents: 2-halopyrimidines Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine-5-carboxylic acid - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.
• 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: 214.650 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 214.051 Da
• Monoisotopic Mass: 214.051 Da
• Topological Polar Surface Area: 52.100 Ų
• Heavy Atom Count: 14
• 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: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1