2-Hydrazinyl-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine - ≥95% , CAS No.832737-33-4

CAS: 832737-33-4 Cat. No.: H989256 Peso molecular: 284.242 PubChem CID: 7017728

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: COC1=CC=C(C=C1)C2=CC(=NC(=N2)NN)C(F)(F)F
• IUPAC Name: [4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazine
• InChIKey: NMPUBOIRWLCDMM-UHFFFAOYSA-N
• INCHI: 1S/C12H11F3N4O/c1-20-8-4-2-7(3-5-8)9-6-10(12(13,14)15)18-11(17-9)19-16/h2-6H,16H2,1H3,(H,17,18,19)
• Isómeros SMILES: COC1=CC=C(C=C1)C2=CC(=NC(=N2)NN)C(F)(F)F
• PubChem CID: 7017728
• Peso molecular: 284.242

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: Phenylpyrimidines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Heteroaromatic compounds Azacyclic compounds Organofluorides Hydrocarbon derivatives Hydrazines and derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyrimidine - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Ether - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrazine derivative - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Alkyl halide - Organooxygen compound - Alkyl fluoride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. 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: 284.240 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 284.088 Da
• Monoisotopic Mass: 284.088 Da
• Topological Polar Surface Area: 73.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 308.000
• 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