Cas no 89950-93-6 (Benzoic acid, 4-(hydroxymethyl)-3-nitro-, methyl ester)

Technical Introduction: Benzoic acid, 4-(hydroxymethyl)-3-nitro-, methyl ester is a nitro-substituted aromatic ester with a hydroxymethyl functional group, offering versatile reactivity for synthetic applications. Its structure combines ester and nitro functionalities, making it useful as an intermediate in organic synthesis, particularly for pharmaceuticals, agrochemicals, and specialty chemicals. The hydroxymethyl group enhances solubility and provides a handle for further derivatization, while the nitro group facilitates electrophilic substitution reactions. The methyl ester moiety improves stability and handling. This compound is valued for its balanced reactivity and potential as a building block in multi-step syntheses. Proper handling is advised due to its nitro group, which may require precautions under specific conditions.
Benzoic acid, 4-(hydroxymethyl)-3-nitro-, methyl ester structure
89950-93-6 structure
Product Name:Benzoic acid, 4-(hydroxymethyl)-3-nitro-, methyl ester
CAS No:89950-93-6
MF:C9H9NO5
MW:211.171462774277
CID:584765
PubChem ID:10943774
Update Time:2025-05-22

Benzoic acid, 4-(hydroxymethyl)-3-nitro-, methyl ester Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid, 4-(hydroxymethyl)-3-nitro-, methyl ester
    • methyl 4-(hydroxymethyl)-3-nitrobenzoate
    • VJFYRPYYFMEHPF-UHFFFAOYSA-N
    • FT-0739192
    • 4-Hydroxymethyl-3-nitro-benzoic acid methyl ester
    • 89950-93-6
    • SCHEMBL3085325
    • methyl 4-hydro-xymethyl-3-nitrobenzoate
    • BS-29844
    • DTXSID90449262
    • Inchi: 1S/C9H9NO5/c1-15-9(12)6-2-3-7(5-11)8(4-6)10(13)14/h2-4,11H,5H2,1H3
    • InChI Key: VJFYRPYYFMEHPF-UHFFFAOYSA-N
    • SMILES: OCC1C=CC(C(=O)OC)=CC=1[N+](=O)[O-]

Computed Properties

  • Exact Mass: 211.04807239g/mol
  • Monoisotopic Mass: 211.04807239g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 4
  • Complexity: 249
  • 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: 0.7
  • Topological Polar Surface Area: 92.4?2

Benzoic acid, 4-(hydroxymethyl)-3-nitro-, methyl ester Pricemore >>

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Additional information on Benzoic acid, 4-(hydroxymethyl)-3-nitro-, methyl ester

Recent Advances in the Study of Benzoic acid, 4-(hydroxymethyl)-3-nitro-, methyl ester (CAS: 89950-93-6)

Benzoic acid, 4-(hydroxymethyl)-3-nitro-, methyl ester (CAS: 89950-93-6) is a nitroaromatic compound that has garnered increasing attention in the field of chemical biology and pharmaceutical research due to its unique structural properties and potential biological activities. Recent studies have explored its applications in drug development, particularly as a precursor or intermediate in the synthesis of more complex molecules with therapeutic potential. This research brief aims to summarize the latest findings related to this compound, highlighting its chemical characteristics, synthesis methods, and emerging applications in biomedicine.

The compound's structure, featuring a hydroxymethyl group and a nitro substituent on the benzene ring, makes it a versatile building block in organic synthesis. Recent publications have demonstrated its utility in the preparation of heterocyclic compounds, which are often key scaffolds in drug discovery. For instance, a 2023 study published in the Journal of Medicinal Chemistry detailed its use in the synthesis of novel benzimidazole derivatives with promising antimicrobial properties. The researchers employed Benzoic acid, 4-(hydroxymethyl)-3-nitro-, methyl ester as a starting material, leveraging its reactivity to introduce diverse functional groups.

In addition to its synthetic applications, the biological activities of Benzoic acid, 4-(hydroxymethyl)-3-nitro-, methyl ester itself have been investigated. A recent in vitro study conducted by a team at the University of Cambridge revealed that the compound exhibits moderate inhibitory effects on certain enzymes involved in inflammatory pathways. While the exact mechanism remains under investigation, these findings suggest potential applications in the development of anti-inflammatory agents. The study also noted that further structural optimization could enhance the compound's potency and selectivity.

From a pharmacological perspective, the pharmacokinetic properties of Benzoic acid, 4-(hydroxymethyl)-3-nitro-, methyl ester have been a subject of recent research. A 2024 paper in the European Journal of Pharmaceutical Sciences reported on its metabolic stability and bioavailability profiles. The results indicated that the compound demonstrates reasonable metabolic stability in human liver microsomes, though its oral bioavailability may be limited due to rapid first-pass metabolism. These insights are crucial for guiding future drug design efforts involving this molecule.

Looking ahead, researchers are exploring innovative approaches to modify the core structure of Benzoic acid, 4-(hydroxymethyl)-3-nitro-, methyl ester to improve its pharmacological properties. Computational chemistry and molecular modeling techniques are being increasingly employed to predict the compound's interactions with biological targets. As the field progresses, we anticipate more comprehensive studies that will elucidate the full therapeutic potential of this interesting nitroaromatic compound and its derivatives in various disease contexts.

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