Ethyl 2-(piperazin-1-YL)pyrimidine-5-carboxylate - ≥95% , CAS No.603965-77-1

CAS: 603965-77-1 Cat. No.: E1054229 PubChem CID: 11253343

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=CN=C(N=C1)N2CCNCC2
• IUPAC Name: ethyl 2-piperazin-1-ylpyrimidine-5-carboxylate
• InChIKey: WGCSHLUYKRADNA-UHFFFAOYSA-N
• INCHI: 1S/C11H16N4O2/c1-2-17-10(16)9-7-13-11(14-8-9)15-5-3-12-4-6-15/h7-8,12H,2-6H2,1H3
• Isómeros SMILES: CCOC(=O)C1=CN=C(N=C1)N2CCNCC2
• CAS alternativo: 603965-77-1
• PubChem CID: 11253343

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Pyrimidinecarboxylic acids Dialkylarylamines Aminopyrimidines and derivatives Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Dialkylamines Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Pyrimidine-5-carboxylic acid - Pyrimidine-5-carboxylic acid or derivatives - Dialkylarylamine - Aminopyrimidine - Pyrimidine - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Secondary aliphatic amine - Carboxylic acid derivative - Secondary amine - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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

Propiedades químicas y físicas

• Peso molecular: 236.270 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 236.127 Da
• Monoisotopic Mass: 236.127 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 248.000
• 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