5-Fluoro-6-methoxypyrimidin-2(1H)-one , CAS No.22462-35-7

CAS: 22462-35-7 Cat. No.: F1299751 PubChem CID: 45080429

Storage

Room temperature

Shipped In

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Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

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Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=NC(=O)N1)F
• IUPAC Name: 5-fluoro-6-methoxy-1H-pyrimidin-2-one
• InChIKey: ASGDDXBMJFMJMY-UHFFFAOYSA-N
• INCHI: 1S/C5H5FN2O2/c1-10-4-3(6)2-7-5(9)8-4/h2H,1H3,(H,7,8,9)
• Isómeros SMILES: COC1=C(C=NC(=O)N1)F
• CAS alternativo: 22462-35-7
• PubChem CID: 45080429

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: Halopyrimidines
• Alternative Parents: Pyrimidones Alkyl aryl ethers Hydropyrimidines Aryl fluorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl aryl ether - Halopyrimidine - Pyrimidone - Aryl fluoride - Aryl halide - Hydropyrimidine - Heteroaromatic compound - Ether - Azacycle - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked 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

• Peso molecular: 144.100 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 144.034 Da
• Monoisotopic Mass: 144.034 Da
• Topological Polar Surface Area: 50.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 222.000
• 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