4-Amino-5-chloro-2,6-difluoropyrimidine - ≥97% , CAS No.27078-72-4

CAS: 27078-72-4 Cat. No.: A979393 Peso molecular: 165.53 Número EC: 641-262-1 PubChem CID: 22155671

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1(=C(N=C(N=C1F)F)N)Cl
• IUPAC Name: 5-chloro-2,6-difluoropyrimidin-4-amine
• InChIKey: CVBPHXXXRLQRNE-UHFFFAOYSA-N
• INCHI: 1S/C4H2ClF2N3/c5-1-2(6)9-4(7)10-3(1)8/h(H2,8,9,10)
• Isómeros SMILES: C1(=C(N=C(N=C1F)F)N)Cl
• PubChem CID: 22155671
• Peso molecular: 165.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminopyrimidines and derivatives
• Alternative Parents: 2-halopyrimidines Imidolactams Aryl fluorides Aryl chlorides Heteroaromatic compounds Azacyclic compounds Primary amines Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl fluoride - Imidolactam - Aryl halide - Heteroaromatic compound - Azacycle - Organochloride - Organohalogen compound - Organonitrogen compound - Primary amine - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organofluoride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

• Punto de fusión (°C): 158-164
• Peso molecular: 165.530 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 164.991 Da
• Monoisotopic Mass: 164.991 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 125.000
• 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