Cas no 861212-78-4 (4-Methyl-2-sulfanyl-5-pyrimidinecarboxylic acid)

4-Methyl-2-sulfanyl-5-pyrimidinecarboxylic acid is a heterocyclic compound featuring a pyrimidine core substituted with a methyl group at the 4-position, a sulfanyl (thiol) group at the 2-position, and a carboxylic acid moiety at the 5-position. This structure imparts reactivity useful in pharmaceutical and agrochemical synthesis, particularly as a building block for derivatives with potential biological activity. The thiol group offers versatility for further functionalization, while the carboxylic acid enables conjugation or salt formation. Its well-defined molecular framework ensures consistent performance in nucleophilic or electrophilic reactions, making it valuable for researchers developing novel therapeutic or crop protection agents. The compound's purity and stability are critical for reproducible results in synthetic applications.
4-Methyl-2-sulfanyl-5-pyrimidinecarboxylic acid structure
861212-78-4 structure
Product Name:4-Methyl-2-sulfanyl-5-pyrimidinecarboxylic acid
CAS No:861212-78-4
MF:C6H6N2O2S
MW:170.189039707184
MDL:MFCD04125164
CID:1082096
PubChem ID:3760262
Update Time:2025-10-31

4-Methyl-2-sulfanyl-5-pyrimidinecarboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 4-Methyl-2-sulfanyl-5-pyrimidinecarboxylic acid
    • 6-methyl-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
    • 3R-1172
    • 4-methyl-2-sulfanylpyrimidine-5-carboxylic acid
    • 2-Mercapto-4-methylpyrimidine-5-carboxylic acid
    • DTXSID90396045
    • MFCD04125164
    • AKOS005089512
    • 861212-78-4
    • 2-Mercapto-4-methylpyrimidine-5-carboxylicacid
    • 4-methyl-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
    • DB-358401
    • MDL: MFCD04125164
    • Inchi: 1S/C6H6N2O2S/c1-3-4(5(9)10)2-7-6(11)8-3/h2H,1H3,(H,9,10)(H,7,8,11)
    • InChI Key: NLSOBDKKOMFARK-UHFFFAOYSA-N
    • SMILES: S=C1N=CC(C(=O)O)=C(C)N1

Computed Properties

  • Exact Mass: 170.01499861g/mol
  • Monoisotopic Mass: 170.01499861g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 1
  • Complexity: 280
  • 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: 0
  • Topological Polar Surface Area: 93.8?2

Experimental Properties

  • Density: 1.5±0.1 g/cm3
  • Boiling Point: 305.6±52.0 °C at 760 mmHg
  • Flash Point: 138.6±30.7 °C
  • Vapor Pressure: 0.0±1.4 mmHg at 25°C

4-Methyl-2-sulfanyl-5-pyrimidinecarboxylic acid Security Information

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Additional information on 4-Methyl-2-sulfanyl-5-pyrimidinecarboxylic acid

Introduction to 4-Methyl-2-sulfanyl-5-pyrimidinecarboxylic acid (CAS No. 861212-78-4)

4-Methyl-2-sulfanyl-5-pyrimidinecarboxylic acid (CAS No. 861212-78-4) is a unique compound that has garnered significant attention in the fields of medicinal chemistry and pharmaceutical research. This compound, characterized by its distinct molecular structure, holds potential applications in the development of novel therapeutic agents. In this comprehensive introduction, we will delve into the chemical properties, biological activities, and recent advancements in the research and development of 4-Methyl-2-sulfanyl-5-pyrimidinecarboxylic acid.

The molecular formula of 4-Methyl-2-sulfanyl-5-pyrimidinecarboxylic acid is C7H7N2O2S, with a molecular weight of approximately 183.19 g/mol. The compound features a pyrimidine core with a methyl group at the 4-position, a sulfanyl group at the 2-position, and a carboxylic acid group at the 5-position. This unique arrangement of functional groups imparts specific chemical and biological properties that make it an intriguing candidate for various applications.

In terms of chemical stability, 4-Methyl-2-sulfanyl-5-pyrimidinecarboxylic acid is generally stable under standard laboratory conditions. However, it is important to note that the compound may exhibit sensitivity to certain conditions such as high temperatures or strong acids and bases. Proper storage and handling practices are essential to maintain its integrity and ensure its effectiveness in various applications.

The biological activity of 4-Methyl-2-sulfanyl-5-pyrimidinecarboxylic acid has been extensively studied in recent years. Research has shown that this compound possesses potent anti-inflammatory and antioxidant properties. These activities are attributed to its ability to modulate key signaling pathways involved in inflammation and oxidative stress. For instance, studies have demonstrated that 4-Methyl-2-sulfanyl-5-pyrimidinecarboxylic acid can inhibit the production of pro-inflammatory cytokines such as TNF-α and IL-6, thereby reducing inflammation in various cellular models.

In addition to its anti-inflammatory effects, 4-Methyl-2-sulfanyl-5-pyrimidinecarboxylic acid has also been investigated for its potential as an anticancer agent. Preclinical studies have shown that this compound can induce apoptosis in cancer cells by disrupting mitochondrial function and activating caspase-dependent pathways. Furthermore, it has been found to exhibit selective cytotoxicity towards cancer cells while sparing normal cells, making it a promising candidate for the development of targeted cancer therapies.

The pharmacokinetic properties of 4-Methyl-2-sulfanyl-5-pyrimidinecarboxylic acid have also been explored to better understand its potential as a therapeutic agent. Studies have shown that the compound exhibits good oral bioavailability and favorable pharmacokinetic profiles in animal models. These findings suggest that 4-Methyl-2-sulfanyl-5-pyrimidinecarboxylic acid could be effectively delivered orally, which would be advantageous for patient compliance in clinical settings.

In terms of safety, preliminary toxicological assessments have indicated that 4-Methyl-2-sulfanyl-5-pyrimidinecarboxylic acid has a low toxicity profile at therapeutic doses. However, further studies are necessary to fully evaluate its long-term safety and potential side effects. Ongoing research is focused on optimizing the formulation and delivery methods of this compound to enhance its therapeutic efficacy while minimizing any adverse effects.

The potential applications of 4-Methyl-2-sulfanyl-5-pyrimidinecarboxylic acid extend beyond its use as a standalone therapeutic agent. It has also been explored as a lead compound for the development of novel drug candidates through structural modifications and derivatization. For example, researchers have synthesized various analogs of 4-Methyl-2-sulfanyl-5-pyrimidinecarboxylic acid by introducing different substituents at various positions on the pyrimidine ring. These analogs have shown enhanced biological activities and improved pharmacological properties compared to the parent compound.

In conclusion, 4-Methyl-2-sulfanyl-5-pyrimidinecarboxylic acid (CAS No. 861212-78-4) is a promising compound with diverse biological activities and potential therapeutic applications. Its unique chemical structure and favorable pharmacological properties make it an attractive candidate for further research and development in the fields of medicinal chemistry and pharmaceutical sciences. As ongoing studies continue to uncover new insights into its mechanisms of action and potential uses, it is likely that this compound will play an increasingly important role in the discovery and development of novel therapeutic agents.

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