5-Fluoro-2-methoxypyrimidine - ≥95% , CAS No.17148-49-1

CAS: 17148-49-1 Cat. No.: F695843 Molecular Weight: 128.1 PubChem CID: 140189

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=NC=C(C=N1)F
• IUPAC Name: 5-fluoro-2-methoxypyrimidine
• InChIKey: PDKCCWWWQBMOCA-UHFFFAOYSA-N
• INCHI: 1S/C5H5FN2O/c1-9-5-7-2-4(6)3-8-5/h2-3H,1H3
• Isomeric SMILES: COC1=NC=C(C=N1)F
• Alternate CAS: 17148-49-1
• PubChem CID: 140189
• Molecular Weight: 128.1

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Halopyrimidines
• Alternative Parents: Alkyl aryl ethers Aryl fluorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl aryl ether - Halopyrimidine - Aryl fluoride - Aryl halide - Heteroaromatic compound - Ether - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 128.100 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 128.039 Da
• Monoisotopic Mass: 128.039 Da
• Topological Polar Surface Area: 35.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 83.000
• 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

References

1. Yonghao Zhang, Tingting Yu, Weiqing Han, Xiuyun Sun, Jiansheng Li, Jinyou Shen, Lianjun Wang.  (2016)  Electrochemical treatment of anticancer drugs wastewater containing 5-Fluoro-2-Methoxypyrimidine using a tubular porous electrode electrocatalytic reactor.  ELECTROCHIMICA ACTA,      [PMID:] [10.1016/j.electacta.2016.10.104]