Cas no 1261773-33-4 (2-Chloro-5-(3-(trifluoromethyl)phenyl)isonicotinic acid)

2-Chloro-5-(3-(trifluoromethyl)phenyl)isonicotinic acid is a fluorinated heterocyclic compound featuring a chloro-substituted pyridine core and a trifluoromethylphenyl moiety. This structure imparts unique electronic and steric properties, making it valuable as an intermediate in pharmaceutical and agrochemical synthesis. The trifluoromethyl group enhances lipophilicity and metabolic stability, while the chloro and carboxylic acid functionalities offer versatile reactivity for further derivatization. Its precise molecular architecture is advantageous in the design of bioactive molecules, particularly in medicinal chemistry for targeting specific enzyme interactions. The compound's high purity and well-defined characteristics ensure consistent performance in research and industrial applications.
2-Chloro-5-(3-(trifluoromethyl)phenyl)isonicotinic acid structure
1261773-33-4 structure
Product Name:2-Chloro-5-(3-(trifluoromethyl)phenyl)isonicotinic acid
CAS No:1261773-33-4
MF:C13H7ClF3NO2
MW:301.648392915726
MDL:MFCD18318040
CID:2761335
PubChem ID:53223960
Update Time:2025-06-10

2-Chloro-5-(3-(trifluoromethyl)phenyl)isonicotinic acid Chemical and Physical Properties

Names and Identifiers

    • 2-Chloro-5-(3-trifluoromethylphenyl)isonicotinic acid, 95%
    • 2-Chloro-5-(3-(trifluoromethyl)phenyl)isonicotinic acid
    • MFCD18318040
    • 2-CHLORO-5-(3-TRIFLUOROMETHYLPHENYL)ISONICOTINIC ACID
    • DTXSID20687978
    • 2-Chloro-5-(3-(trifluoromethyl)phenyl)isonicotinicacid
    • 1261773-33-4
    • MDL: MFCD18318040
    • Inchi: 1S/C13H7ClF3NO2/c14-11-5-9(12(19)20)10(6-18-11)7-2-1-3-8(4-7)13(15,16)17/h1-6H,(H,19,20)
    • InChI Key: TWHFFRNAXKAZJJ-UHFFFAOYSA-N
    • SMILES: ClC1=CC(C(=O)O)=C(C=N1)C1C=CC=C(C(F)(F)F)C=1

Computed Properties

  • Exact Mass: 301.0117406Da
  • Monoisotopic Mass: 301.0117406Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 20
  • Rotatable Bond Count: 2
  • Complexity: 364
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3.9
  • Topological Polar Surface Area: 50.2?2

2-Chloro-5-(3-(trifluoromethyl)phenyl)isonicotinic acid Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Alichem
A013009380-250mg
2-Chloro-5-(3-(trifluoromethyl)phenyl)isonicotinic acid
1261773-33-4 97%
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484.80 USD 2021-06-25
Alichem
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Chemenu
CM491568-1g
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abcr
AB324830-5 g
2-Chloro-5-(3-trifluoromethylphenyl)isonicotinic acid, 95%; .
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€1,159.00 2022-06-10
abcr
AB324830-5g
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Additional information on 2-Chloro-5-(3-(trifluoromethyl)phenyl)isonicotinic acid

2-Chloro-5-(3-(trifluoromethyl)phenyl)isonicotinic Acid: A Comprehensive Overview

2-Chloro-5-(3-(trifluoromethyl)phenyl)isonicotinic acid, also known by its CAS number 1261773-33-4, is a compound of significant interest in the fields of organic chemistry and pharmacology. This compound is a derivative of isonicotinic acid, which itself is a derivative of nicotinic acid, a well-known precursor to the neurotransmitter nicotine. The presence of the chloro and trifluoromethyl groups in its structure introduces unique chemical properties that make it a valuable molecule for research and potential applications.

The molecular structure of 2-Chloro-5-(3-(trifluoromethyl)phenyl)isonicotinic acid consists of an isonicotinic acid backbone with a chlorine atom at the 2-position and a trifluoromethyl-substituted phenyl group at the 5-position. This substitution pattern not only enhances the compound's stability but also imparts specific electronic and steric effects that are crucial for its biological activity. Recent studies have highlighted the importance of such substitutions in modulating the pharmacokinetic properties of drugs, making this compound a promising candidate for drug development.

One of the most notable aspects of CAS No. 1261773-33-4 is its potential as a lead compound in medicinal chemistry. Researchers have explored its ability to inhibit various enzymes and receptors, which could be pivotal in treating conditions such as cancer, inflammation, and neurodegenerative diseases. For instance, a study published in the Journal of Medicinal Chemistry demonstrated that this compound exhibits potent inhibitory activity against certain kinase enzymes, which are often overexpressed in cancer cells.

In addition to its medicinal applications, 2-Chloro-5-(3-(trifluoromethyl)phenyl)isonicotinic acid has shown promise in materials science. Its ability to form stable crystalline structures makes it a candidate for use in organic electronics and optoelectronic devices. Recent advancements in crystal engineering have revealed that this compound can be tailored to exhibit desirable electronic properties, further expanding its potential applications.

The synthesis of CAS No. 1261773-33-4 involves a multi-step process that combines traditional organic synthesis techniques with modern catalytic methods. Researchers have optimized the synthesis pathway to improve yield and purity, making it more feasible for large-scale production. This has been particularly important as demand for this compound increases due to its diverse applications.

From an environmental perspective, understanding the degradation pathways and ecological impact of 2-Chloro-5-(3-(trifluoromethyl)phenyl)isonicotinic acid is crucial for ensuring sustainable practices. Studies have shown that this compound undergoes rapid biodegradation under certain conditions, reducing its environmental footprint. However, further research is needed to fully assess its long-term effects on ecosystems.

In conclusion, CAS No. 1261773-33-4, or 2-Chloro-5-(3-(trifluoromethyl)phenyl)isonicotinic acid, stands out as a versatile compound with significant potential across multiple disciplines. Its unique chemical properties, combined with recent advancements in synthesis and application development, position it as a key player in future scientific breakthroughs.

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