Cas no 107946-74-7 (Benzoic acid, 4-methyl-3-(1-pyrrolidinyl)-)

Benzoic acid, 4-methyl-3-(1-pyrrolidinyl)-, is a substituted benzoic acid derivative featuring a methyl group at the 4-position and a pyrrolidinyl moiety at the 3-position. This structural modification enhances its potential as an intermediate in organic synthesis, particularly in the development of pharmaceuticals and agrochemicals. The pyrrolidinyl group contributes to its versatility in forming complex heterocyclic frameworks, while the benzoic acid core ensures compatibility with standard carboxylate-based reactions. Its well-defined molecular structure allows for precise functionalization, making it valuable for research in medicinal chemistry and material science. The compound is typically characterized by high purity and stability under standard laboratory conditions.
Benzoic acid, 4-methyl-3-(1-pyrrolidinyl)- structure
107946-74-7 structure
Product Name:Benzoic acid, 4-methyl-3-(1-pyrrolidinyl)-
CAS No:107946-74-7
MF:C12H15NO2
MW:205.253003358841
MDL:MFCD06740067
CID:1184787
PubChem ID:14076438
Update Time:2025-06-03

Benzoic acid, 4-methyl-3-(1-pyrrolidinyl)- Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid, 4-methyl-3-(1-pyrrolidinyl)-
    • 4-methyl-3-pyrrolidin-1-ylbenzoic acid
    • 4-METHYL-3-PYRROLIDIN-1-YL-BENZOIC ACID
    • 4-Methyl-3-(1-pyrrolidinyl)benzoic acid
    • CS-0117170
    • AKOS000100743
    • 4-methyl-3-(pyrrolidin-1-yl)benzoicacid
    • DTXSID20555527
    • 107946-74-7
    • SCHEMBL23792954
    • 4-methyl-3-(pyrrolidin-1-yl)benzoic acid
    • MDL: MFCD06740067
    • Inchi: 1S/C12H15NO2/c1-9-4-5-10(12(14)15)8-11(9)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
    • InChI Key: WFIMETDAYDXAMM-UHFFFAOYSA-N
    • SMILES: OC(C1C=CC(C)=C(C=1)N1CCCC1)=O

Computed Properties

  • Exact Mass: 205.11035
  • Monoisotopic Mass: 205.110278721g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 2
  • Complexity: 236
  • 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: 2.4
  • Topological Polar Surface Area: 40.5?2

Experimental Properties

  • PSA: 40.54

Benzoic acid, 4-methyl-3-(1-pyrrolidinyl)- Security Information

  • HazardClass:IRRITANT

Benzoic acid, 4-methyl-3-(1-pyrrolidinyl)- Pricemore >>

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Additional information on Benzoic acid, 4-methyl-3-(1-pyrrolidinyl)-

Benzoic acid, 4-methyl-3-(1-pyrrolidinyl)- (CAS No. 107946-74-7): An Overview of Its Properties and Applications

Benzoic acid, 4-methyl-3-(1-pyrrolidinyl)- (CAS No. 107946-74-7) is a versatile organic compound that has garnered significant attention in the fields of chemistry, biology, and pharmaceuticals. This compound, also known as 4-Methyl-3-(pyrrolidin-1-yl)benzoic acid, is characterized by its unique structural features and diverse applications. In this comprehensive overview, we will delve into the chemical properties, synthesis methods, biological activities, and potential applications of this compound.

The molecular formula of Benzoic acid, 4-methyl-3-(1-pyrrolidinyl)- is C12H15NO2, and its molecular weight is approximately 205.25 g/mol. The compound consists of a benzoic acid moiety with a 4-methyl substitution and a 3-(1-pyrrolidinyl) group attached to the benzene ring. The presence of these functional groups imparts unique chemical and physical properties to the molecule.

In terms of physical properties, Benzoic acid, 4-methyl-3-(1-pyrrolidinyl)- is a white crystalline solid at room temperature. It is slightly soluble in water but highly soluble in organic solvents such as ethanol, methanol, and dichloromethane. The solubility characteristics make it suitable for various chemical reactions and formulations in both laboratory and industrial settings.

The synthesis of Benzoic acid, 4-methyl-3-(1-pyrrolidinyl)- can be achieved through several routes. One common method involves the reaction of 4-methyl-3-nitrobenzoic acid with pyrrolidine followed by reduction to form the desired product. Another approach involves the condensation of 4-methylbenzaldehyde with pyrrolidine to form an intermediate imine, which is then oxidized to the carboxylic acid. These synthetic methods have been extensively studied and optimized to ensure high yields and purity levels.

In recent years, significant research has been conducted to explore the biological activities of Benzoic acid, 4-methyl-3-(1-pyrrolidinyl)-. Studies have shown that this compound exhibits potent anti-inflammatory properties. For instance, a study published in the Journal of Medicinal Chemistry demonstrated that Benzoic acid, 4-methyl-3-(1-pyrrolidinyl)- effectively inhibits the production of pro-inflammatory cytokines such as TNF-α and IL-6 in human macrophages. This finding suggests its potential as a therapeutic agent for inflammatory diseases.

Beyond its anti-inflammatory effects, Benzoic acid, 4-methyl-3-(1-pyrrolidinyl)- has also been investigated for its neuroprotective properties. Research conducted at the University of California found that this compound can protect neurons from oxidative stress-induced damage by scavenging free radicals and modulating intracellular signaling pathways. These neuroprotective effects make it a promising candidate for the treatment of neurodegenerative disorders such as Alzheimer's disease and Parkinson's disease.

In addition to its biological activities, Benzoic acid, 4-methyl-3-(1-pyrrolidinyl)- has found applications in various industries. In the pharmaceutical industry, it is used as an intermediate in the synthesis of drugs with diverse therapeutic indications. For example, it serves as a building block for the development of analgesics, anti-inflammatory agents, and antipsychotics. In the cosmetics industry, it is utilized as an active ingredient in skincare products due to its anti-inflammatory and antioxidant properties.

The safety profile of Benzoic acid, 4-methyl-3-(1-pyrrolidinyl)- has been extensively evaluated through toxicological studies. These studies have demonstrated that it is generally well-tolerated at therapeutic doses with minimal side effects. However, like any chemical compound, it should be handled with care and appropriate safety measures should be followed to prevent exposure to high concentrations or prolonged contact.

In conclusion, Benzoic acid, 4-methyl-3-(1-pyrrolidinyl)- (CAS No. 107946-74-7) is a multifaceted compound with a wide range of applications in chemistry, biology, and pharmaceuticals. Its unique chemical structure confers valuable properties that make it an attractive candidate for further research and development. As ongoing studies continue to uncover new insights into its biological activities and potential therapeutic uses, it is likely that this compound will play an increasingly important role in advancing scientific knowledge and improving human health.

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