Cas no 128429-03-8 (methyl 3-nitro-4-(propylamino)benzoate)

Methyl 3-nitro-4-(propylamino)benzoate is a nitro-substituted aromatic ester with a propylamino functional group, offering versatility as an intermediate in organic synthesis. Its structure combines electron-withdrawing (nitro) and electron-donating (propylamino) groups, enabling selective reactivity in electrophilic and nucleophilic transformations. The methyl ester moiety enhances solubility in organic solvents, facilitating purification and downstream applications. This compound is particularly valuable in pharmaceutical and agrochemical research, where its functional groups serve as building blocks for active ingredients or catalysts. Its stability under standard conditions and well-defined reactivity profile make it a reliable choice for controlled synthetic pathways.
methyl 3-nitro-4-(propylamino)benzoate structure
128429-03-8 structure
Product Name:methyl 3-nitro-4-(propylamino)benzoate
CAS No:128429-03-8
MF:C11H14N2O4
MW:238.239862918854
CID:2769551
PubChem ID:14482249
Update Time:2025-06-10

methyl 3-nitro-4-(propylamino)benzoate Chemical and Physical Properties

Names and Identifiers

    • methyl 3-nitro-4-(propylamino)benzoate
    • methyl 3-nitro-N4-propylaminobenzoate;
    • SCHEMBL5315342
    • Methyl3-nitro-4-(propylamino)benzoate
    • EN300-7384435
    • DTXSID60560832
    • AKOS015899009
    • Benzoic acid, 3-nitro-4-(propylamino)-, methyl ester
    • BS-20616
    • 128429-03-8
    • SB77180
    • Inchi: 1S/C11H14N2O4/c1-3-6-12-9-5-4-8(11(14)17-2)7-10(9)13(15)16/h4-5,7,12H,3,6H2,1-2H3
    • InChI Key: YNIMKYLYDRQUQA-UHFFFAOYSA-N
    • SMILES: O(C)C(C1C=CC(=C(C=1)[N+](=O)[O-])NCCC)=O

Computed Properties

  • Exact Mass: 238.09500
  • Monoisotopic Mass: 238.09535693Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 5
  • Complexity: 277
  • 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: 3
  • Topological Polar Surface Area: 84.2?2

Experimental Properties

  • PSA: 84.15000
  • LogP: 2.79950

methyl 3-nitro-4-(propylamino)benzoate Customs Data

  • HS CODE:2922499990
  • Customs Data:

    China Customs Code:

    2922499990

    Overview:

    2922499990 Other amino acids and their esters and their salts(Except those containing more than one oxygen-containing group). VAT:17.0% Tax refund rate:9.0% Regulatory conditions:AB(Customs clearance form for Inbound Goods,Customs clearance form for outbound goods) MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to, The color of ethanolamine and its salt should be reported, The package of ethanolamine and its salt shall be declared

    Regulatory conditions:

    A.Customs clearance form for Inbound Goods
    B.Customs clearance form for outbound goods

    Inspection and quarantine category:

    P.Imported animals and plants\Quarantine of animal and plant products
    Q.Outbound animals and plants\Quarantine of animal and plant products
    R.Sanitary supervision and inspection of imported food
    S.Sanitary supervision and inspection of exported food
    M.Import commodity inspection
    N.Export commodity inspection

    Summary:

    HS:2922499990 other amino-acids, other than those containing more than one kind of oxygen function, and their esters; salts thereof VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) MFN tariff:6.5% General tariff:30.0%

methyl 3-nitro-4-(propylamino)benzoate Pricemore >>

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Additional information on methyl 3-nitro-4-(propylamino)benzoate

Recent Advances in the Study of Methyl 3-nitro-4-(propylamino)benzoate (CAS: 128429-03-8)

Methyl 3-nitro-4-(propylamino)benzoate (CAS: 128429-03-8) is a chemical compound that has garnered significant attention in the field of chemical biology and pharmaceutical research due to its potential applications in drug development and medicinal chemistry. Recent studies have explored its synthesis, biological activity, and potential therapeutic uses, making it a compound of interest for researchers aiming to develop novel pharmacological agents.

The compound's structure, featuring a nitro group and a propylamino substituent on a benzoate scaffold, suggests its potential as a precursor or intermediate in the synthesis of more complex molecules. Recent research has focused on optimizing its synthetic pathways to improve yield and purity, which are critical for its application in high-throughput screening and drug discovery programs. Advances in catalytic methods and green chemistry approaches have been particularly noteworthy in this context.

In terms of biological activity, methyl 3-nitro-4-(propylamino)benzoate has been investigated for its interactions with various enzymatic targets. Preliminary studies indicate that the nitro group may play a key role in its binding affinity, potentially making it a candidate for the development of enzyme inhibitors. Researchers have also explored its cytotoxicity and pharmacokinetic properties, with some studies suggesting moderate activity against specific cancer cell lines. However, further in vivo studies are needed to validate these findings and assess its therapeutic potential.

One of the most promising areas of research involves the derivatization of methyl 3-nitro-4-(propylamino)benzoate to enhance its pharmacological properties. Recent publications have reported the synthesis of novel analogs with improved solubility and bioavailability, addressing some of the limitations associated with the parent compound. These efforts are part of a broader trend in medicinal chemistry to optimize lead compounds for clinical development.

Despite these advances, challenges remain in fully elucidating the mechanism of action of methyl 3-nitro-4-(propylamino)benzoate and its derivatives. Computational modeling and structural biology techniques are being employed to gain deeper insights into its interactions at the molecular level. Collaborative efforts between academic and industrial researchers are expected to accelerate progress in this area, potentially leading to the identification of new drug candidates.

In conclusion, methyl 3-nitro-4-(propylamino)benzoate (CAS: 128429-03-8) represents a versatile scaffold with significant potential in drug discovery. Ongoing research aims to refine its synthesis, explore its biological activities, and develop derivatives with enhanced therapeutic profiles. As the field advances, this compound may serve as a valuable tool for understanding complex biological pathways and designing next-generation pharmaceuticals.

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