Cas no 847955-90-2 (2-tert-Butylpyrimidine-4-carboxylic acid)

2-tert-Butylpyrimidine-4-carboxylic acid is a pyrimidine derivative characterized by its tert-butyl substitution at the 2-position and a carboxylic acid functional group at the 4-position. This compound serves as a versatile intermediate in organic synthesis, particularly in the development of pharmaceuticals and agrochemicals. Its sterically hindered tert-butyl group enhances stability and influences reactivity, making it valuable for selective modifications. The carboxylic acid moiety allows for further derivatization, such as amide or ester formation, facilitating its incorporation into more complex structures. The compound's well-defined structure and functional group compatibility make it a useful building block in medicinal chemistry and material science applications.
2-tert-Butylpyrimidine-4-carboxylic acid structure
847955-90-2 structure
Product Name:2-tert-Butylpyrimidine-4-carboxylic acid
CAS No:847955-90-2
MF:C9H12N2O2
MW:180.203782081604
CID:832903
PubChem ID:21075028
Update Time:2025-06-15

2-tert-Butylpyrimidine-4-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 2-tert-Butylpyrimidine-4-carboxylic acid
    • 4-Pyrimidinecarboxylic acid, 2-(1,1-dimethylethyl)- (9CI)
    • 847955-90-2
    • 2-(tert-butyl)pyrimidine-4-carboxylicacid
    • SCHEMBL2627832
    • AKOS000284242
    • EN300-685646
    • 2-(tert-butyl)pyrimidine-4-carboxylic acid
    • SIIIVQRRLQDQJA-UHFFFAOYSA-N
    • MDL: MFCD11519873
    • Inchi: 1S/C9H12N2O2/c1-9(2,3)8-10-5-4-6(11-8)7(12)13/h4-5H,1-3H3,(H,12,13)
    • InChI Key: SIIIVQRRLQDQJA-UHFFFAOYSA-N
    • SMILES: OC(C1=CC=NC(C(C)(C)C)=N1)=O

Computed Properties

  • Exact Mass: 180.089877630g/mol
  • 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: 198
  • 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: 1.8
  • Topological Polar Surface Area: 63.1?2

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Additional information on 2-tert-Butylpyrimidine-4-carboxylic acid

Comprehensive Overview of 2-tert-Butylpyrimidine-4-carboxylic acid (CAS No. 847955-90-2): Properties, Applications, and Industry Insights

2-tert-Butylpyrimidine-4-carboxylic acid (CAS No. 847955-90-2) is a specialized organic compound that has garnered significant attention in pharmaceutical and agrochemical research due to its unique structural features. As a pyrimidine derivative, it serves as a versatile building block in synthetic chemistry, particularly in the design of bioactive molecules. The compound's carboxylic acid functional group and tert-butyl substituent contribute to its reactivity, making it valuable for drug discovery and material science applications.

Recent trends in AI-driven molecular design and green chemistry have amplified interest in compounds like 2-tert-Butylpyrimidine-4-carboxylic acid. Researchers frequently search for "pyrimidine-based drug candidates 2024" or "sustainable synthesis of heterocyclic acids," reflecting the compound's relevance in cutting-edge science. Its molecular weight of 194.23 g/mol and lipophilic properties make it particularly useful in optimizing pharmacokinetic profiles of potential therapeutics.

The synthesis of 2-tert-Butylpyrimidine-4-carboxylic acid typically involves multi-step organic reactions, with careful control of temperature and catalysts to ensure high yield. Analytical techniques such as HPLC purification and NMR characterization are critical for verifying its purity, which is essential for high-value applications. In pharmaceutical contexts, this compound has shown promise as an intermediate for kinase inhibitors and anti-inflammatory agents, aligning with current searches for "next-generation small molecule therapeutics."

From an industrial perspective, the demand for custom chemical synthesis services featuring CAS 847955-90-2 has grown steadily. Manufacturers emphasize scalable production methods and regulatory compliance, addressing frequent queries about "GMP-certified pyrimidine suppliers." The compound's stability under standard storage conditions (typically 2-8°C in inert atmosphere) makes it practical for commercial distribution.

Emerging applications in electronic materials have expanded the utility of 2-tert-Butylpyrimidine-4-carboxylic acid. Its conjugated system enables potential use in organic semiconductors, coinciding with popular searches for "bio-based electronic components." Researchers are investigating its photophysical properties for OLED technology, where its electron-withdrawing characteristics may improve device efficiency.

Quality control protocols for 847955-90-2 typically specify ≥98% purity by chromatographic analysis, with strict limits on residual solvents. These standards respond to industry concerns about "trace impurity effects in API synthesis" – a trending topic in pharmaceutical forums. The compound's crystalline form and melting point range (typically 180-185°C) serve as additional quality indicators.

Environmental considerations are increasingly important for specialty chemicals like 2-tert-Butylpyrimidine-4-carboxylic acid. Recent studies evaluate its biodegradation pathways and ecotoxicological profile, addressing search queries about "green chemistry metrics for heterocycles." The development of catalytic synthesis routes has reduced waste generation compared to traditional methods.

In conclusion, 2-tert-Butylpyrimidine-4-carboxylic acid (CAS 847955-90-2) represents a compelling case study in multidisciplinary chemical innovation. Its applications span from life sciences to advanced materials, with research continuing to uncover new possibilities. The compound's commercial and scientific significance is likely to grow as industries seek high-performance molecular building blocks that align with sustainability goals and technological advancement.

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