Cas no 126230-73-7 (2-tert-butylpyrimidine-5-carboxylic acid)

2-tert-Butylpyrimidine-5-carboxylic acid is a pyrimidine derivative featuring a tert-butyl substituent at the 2-position and a carboxylic acid functional group at the 5-position. This compound serves as a versatile intermediate in organic synthesis, particularly in the development of pharmaceuticals, agrochemicals, and specialty chemicals. Its sterically hindered tert-butyl group enhances stability and influences reactivity, making it valuable for constructing complex molecular architectures. The carboxylic acid moiety allows for further functionalization, including amidation, esterification, or metal-catalyzed coupling reactions. Its well-defined structure and high purity make it suitable for precision applications in medicinal chemistry and material science.
2-tert-butylpyrimidine-5-carboxylic acid structure
126230-73-7 structure
Product Name:2-tert-butylpyrimidine-5-carboxylic acid
CAS No:126230-73-7
MF:C9H12N2O2
MW:180.203782081604
MDL:MFCD00835120
CID:1223392
PubChem ID:824799
Update Time:2025-06-13

2-tert-butylpyrimidine-5-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 5-Pyrimidinecarboxylic acid, 2-(1,1-dimethylethyl)-
    • 2-TERT-BUTYL-5-PYRIMIDINECARBOXYLIC ACID
    • 2-tert-butylpyrimidine-5-carboxylic acid
    • 126230-73-7
    • A934409
    • 2-(tert-butyl)pyrimidine-5-carboxylic acid
    • EN300-108921
    • AC-907/34132011
    • DTXSID10356484
    • AB07417
    • SCHEMBL1434818
    • DB-089998
    • CS-0012590
    • 2-(1,1-dimethylethyl)-5-pyrimidinecarboxylic acid
    • MFCD00835120
    • HMS1701G13
    • AS-39003
    • AKOS000284199
    • 2-(tert-butyl)pyrimidine-5-carboxylicacid
    • AM806862
    • MDL： MFCD00835120
    • Inchi： 1S/C9H12N2O2/c1-9(2,3)8-10-4-6(5-11-8)7(12)13/h4-5H,1-3H3,(H,12,13)
    • InChI Key： YWTKTHQJHQUTGW-UHFFFAOYSA-N
    • SMILES： OC(C1C=NC(C(C)(C)C)=NC=1)=O

Computed Properties

  • Exact Mass: 180.08996
  • Monoisotopic Mass: 180.089877630g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 2
  • Complexity: 190
  • 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: 1.4
  • Topological Polar Surface Area: 63.1?2

Experimental Properties

  • Density: 1.2±0.1 g/cm3
  • Boiling Point: 304.2±15.0 °C at 760 mmHg
  • Flash Point: 137.8±20.4 °C
  • PSA: 63.08
  • Vapor Pressure: 0.0±0.7 mmHg at 25°C

2-tert-butylpyrimidine-5-carboxylic acid Security Information

2-tert-butylpyrimidine-5-carboxylic acid Pricemore >>

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2-tert-butylpyrimidine-5-carboxylic acid Related Literature

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Additional information on 2-tert-butylpyrimidine-5-carboxylic acid

Comprehensive Overview of 2-tert-butylpyrimidine-5-carboxylic acid (CAS No. 126230-73-7): Properties, Applications, and Industry Trends

2-tert-butylpyrimidine-5-carboxylic acid (CAS No. 126230-73-7) is a specialized organic compound belonging to the pyrimidine carboxylic acid family. This compound has garnered significant attention in pharmaceutical and agrochemical research due to its unique structural features and versatile reactivity. The presence of both a tert-butyl group and a carboxylic acid moiety on the pyrimidine ring makes it a valuable intermediate for synthesizing more complex molecules. Researchers and manufacturers often seek this compound for its role in developing drug candidates, crop protection agents, and advanced materials.

In recent years, the demand for 2-tert-butylpyrimidine-5-carboxylic acid has surged, driven by its applications in small-molecule drug discovery and precision agriculture. With the rise of AI-driven molecular design and high-throughput screening, this compound has become a focal point for optimizing bioactive scaffolds. Its CAS No. 126230-73-7 is frequently searched in chemical databases, reflecting its relevance in medicinal chemistry and material science. Additionally, its stability under various conditions makes it suitable for scale-up synthesis and industrial applications.

One of the key advantages of 2-tert-butylpyrimidine-5-carboxylic acid lies in its compatibility with modern green chemistry principles. As industries shift toward sustainable synthesis, this compound’s efficient derivatization potential aligns with eco-friendly manufacturing trends. Its low toxicity profile further enhances its appeal for use in biocompatible materials and pharmaceutical formulations. These attributes have positioned it as a subject of interest in patent literature and academic publications.

The synthesis of 2-tert-butylpyrimidine-5-carboxylic acid typically involves multi-step organic reactions, including cyclization and functional group interconversion. Advanced techniques such as microwave-assisted synthesis and catalytic hydrogenation have been explored to improve yield and purity. Analytical methods like HPLC, NMR, and mass spectrometry are commonly employed to characterize this compound, ensuring compliance with regulatory standards for pharmaceutical intermediates.

Market analysts highlight the growing role of 2-tert-butylpyrimidine-5-carboxylic acid in personalized medicine and agrochemical innovation. Its derivatives are being investigated for targeted therapies and smart pesticide formulations, addressing global challenges such as drug resistance and crop yield optimization. As a result, suppliers and contract research organizations (CROs) are expanding their portfolios to include this compound, catering to the needs of biotech startups and multinational corporations alike.

In conclusion, 2-tert-butylpyrimidine-5-carboxylic acid (CAS No. 126230-73-7) represents a critical building block in modern chemistry. Its applications span drug development, agricultural science, and material engineering, making it a compound of enduring relevance. With ongoing advancements in computational chemistry and process optimization, its utility is expected to expand further, solidifying its place in the fine chemicals market.

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