2-Hydrazino-4-(trifluoromethyl)pyrimidine - ≥98% , CAS No.197305-97-8

CAS: 197305-97-8 Cat. No.: H123169 Molecular Weight: 178.12 EC Number: 624-566-9

GRADE & PURITY ≥98%

Synonyms

N-[4-(Trifluoromethyl)pyrimidin-2-yl]hydrazine | TD8157 | SB57280 | 2-HYDRAZINYL-4-(TRIFLUOROMETHYL)PYRIMIDINE | MFCD00115112 | 1-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazine | 2-hydrazino-4(trifluoromethyl)pyrimidine | 2-Hydrazino-4-(trifluoromethyl)pyri

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

N-[4-(Trifluoromethyl)pyrimidin-2-yl]hydrazine | TD8157 | SB57280 | 2-HYDRAZINYL-4-(TRIFLUOROMETHYL)PYRIMIDINE | MFCD00115112 | 1-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazine | 2-hydrazino-4(trifluoromethyl)pyrimidine | 2-Hydrazino-4-(trifluoromethyl)pyri

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504760439
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760439
• Canonical Smiles: C1=CN=C(N=C1C(F)(F)F)NN
• IUPAC Name: [4-(trifluoromethyl)pyrimidin-2-yl]hydrazine
• InChIKey: XQCAINVUBSAUBJ-UHFFFAOYSA-N
• INCHI: 1S/C5H5F3N4/c6-5(7,8)3-1-2-10-4(11-3)12-9/h1-2H,9H2,(H,10,11,12)
• Isomeric SMILES: C1=CN=C(N=C1C(F)(F)F)NN
• WGK Germany: 3
• Molecular Weight: 178.12
• Reaxy-Rn: 8311541
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8311541&ln=

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: Pyrimidines and pyrimidine derivatives
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives Hydrazines and derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrazine derivative - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidines and pyrimidine derivatives. These are compounds containing a pyrimidne ring, which is a six-member aromatic heterocycle which consists of two nitrogen atoms (at positions 1 and 3) and four carbon atoms.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in aqueous acid.
• Melt Point(°C): 99-101°C
• Molecular Weight: 178.120 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 178.047 Da
• Monoisotopic Mass: 178.047 Da
• Topological Polar Surface Area: 63.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 148.000
• 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. Jia-yu Xu, Xue-bin Bi, Sha-sha Luo, Yue Huang, Chen-yu Wang, Chang-chun Wen, Rui-xue Liu, Yan-cheng Liu, Hong Liang.  (2025)  Three cobalt(II) complexes containing pyrimidylanthrahydrazone ligands: Synthesis, crystal structure, DNA binding, anticancer activity and structure-activity relationship.  JOURNAL OF INORGANIC BIOCHEMISTRY,      [PMID:41337829] [10.1016/j.jinorgbio.2025.113158]