Cas no 1111638-01-7 (5-Bromo-2-methyl-1-(phenylsulfonyl)-1h-pyrrolo2,3-bpyridine)

5-Bromo-2-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine is a heterocyclic compound featuring a pyrrolopyridine core substituted with bromo, methyl, and phenylsulfonyl functional groups. This structure imparts versatility in synthetic applications, particularly in pharmaceutical and agrochemical research. The bromo substituent enhances reactivity for cross-coupling reactions, while the phenylsulfonyl group improves stability and solubility in organic solvents. The methyl group further modulates electronic properties, making it a valuable intermediate for constructing complex molecules. Its well-defined reactivity profile and compatibility with diverse reaction conditions make it suitable for use in medicinal chemistry and material science. The compound is typically handled under inert conditions to preserve its integrity.
5-Bromo-2-methyl-1-(phenylsulfonyl)-1h-pyrrolo2,3-bpyridine structure
1111638-01-7 structure
Product Name:5-Bromo-2-methyl-1-(phenylsulfonyl)-1h-pyrrolo2,3-bpyridine
CAS No:1111638-01-7
MF:C14H11BrN2O2S
MW:351.218341112137
MDL:MFCD15529452
CID:833352
PubChem ID:329772092
Update Time:2025-10-29

5-Bromo-2-methyl-1-(phenylsulfonyl)-1h-pyrrolo2,3-bpyridine Chemical and Physical Properties

Names and Identifiers

    • 5-Bromo-2-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
    • ETHYL (3,5-DIFLUOROBENZOYL)ACETATE
    • 1-(benzenesulfonyl)-5-bromo-2-methylpyrrolo[2,3-b]pyridine
    • PS-13147
    • MFCD15529452
    • 1H-Pyrrolo[2,3-b]pyridine, 5-bromo-2-methyl-1-(phenylsulfonyl)-
    • DB-084364
    • 1111638-01-7
    • AKOS015834552
    • 1-(Benzenesulfonyl)-5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine
    • DTXSID70679060
    • SB15798
    • 1-Benzenesulfonyl-5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine
    • 5-Bromo-2-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine, AldrichCPR
    • SCHEMBL7515939
    • RTBZYOAMRPSNGO-UHFFFAOYSA-N
    • 5-Bromo-2-methyl-1-(phenylsulfonyl)-1h-pyrrolo2,3-bpyridine
    • MDL: MFCD15529452
    • Inchi: 1S/C14H11BrN2O2S/c1-10-7-11-8-12(15)9-16-14(11)17(10)20(18,19)13-5-3-2-4-6-13/h2-9H,1H3
    • InChI Key: RTBZYOAMRPSNGO-UHFFFAOYSA-N
    • SMILES: BrC1=CN=C2C(=C1)C=C(C)N2S(C1C=CC=CC=1)(=O)=O

Computed Properties

  • Exact Mass: 349.97200
  • Monoisotopic Mass: 349.97246g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 20
  • Rotatable Bond Count: 2
  • Complexity: 445
  • 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: 3.6
  • Topological Polar Surface Area: 60.3?2

Experimental Properties

  • PSA: 60.34000
  • LogP: 4.42500

5-Bromo-2-methyl-1-(phenylsulfonyl)-1h-pyrrolo2,3-bpyridine Security Information

  • Symbol: GHS06
  • Signal Word:Danger
  • Hazard Statement: H301
  • Warning Statement: P301+P310
  • Hazardous Material transportation number:UN 2811 6.1 / PGIII
  • WGK Germany:3
  • Hazard Category Code: 25
  • Safety Instruction: 45
  • Hazardous Material Identification: T
  • HazardClass:IRRITANT

5-Bromo-2-methyl-1-(phenylsulfonyl)-1h-pyrrolo2,3-bpyridine Customs Data

  • HS CODE:2933990090
  • Customs Data:

    China Customs Code:

    2933990090

    Overview:

    2933990090. Other heterocyclic compounds containing only nitrogen heteroatoms. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

    Summary:

    2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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5-Bromo-2-methyl-1-(phenylsulfonyl)-1h-pyrrolo2,3-bpyridine Production Method

Additional information on 5-Bromo-2-methyl-1-(phenylsulfonyl)-1h-pyrrolo2,3-bpyridine

Comprehensive Overview of 5-Bromo-2-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine (CAS No. 1111638-01-7)

5-Bromo-2-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine (CAS No. 1111638-01-7) is a heterocyclic compound that has garnered significant attention in the fields of medicinal chemistry and drug discovery. This compound belongs to the pyrrolopyridine family, a class of nitrogen-containing heterocycles known for their diverse biological activities. The presence of a bromine substituent and a phenylsulfonyl group in its structure makes it a valuable intermediate for the synthesis of more complex molecules, particularly in the development of kinase inhibitors and other therapeutic agents.

In recent years, the demand for pyrrolopyridine derivatives has surged due to their potential applications in targeting various diseases, including cancer and inflammatory disorders. Researchers are particularly interested in the 5-Bromo-2-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine scaffold because of its ability to modulate key signaling pathways. The compound's unique structure allows for further functionalization, enabling the creation of libraries of analogs for high-throughput screening. This aligns with the growing trend in drug discovery to explore novel chemical spaces and optimize lead compounds for improved efficacy and safety.

The synthesis of 5-Bromo-2-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine typically involves multi-step organic reactions, including halogenation and sulfonylation. Its CAS No. 1111638-01-7 serves as a unique identifier, ensuring accurate referencing in scientific literature and regulatory documents. The compound's physicochemical properties, such as solubility and stability, are critical for its application in pharmaceutical research. These properties are often optimized to enhance bioavailability and reduce off-target effects, which are common challenges in modern drug development.

From an industrial perspective, 5-Bromo-2-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine is a high-value chemical used by contract research organizations (CROs) and pharmaceutical companies. Its role in the synthesis of kinase inhibitors is particularly noteworthy, as these inhibitors represent a major class of drugs for treating cancers and autoimmune diseases. The compound's versatility also extends to material science, where it can be incorporated into organic electronic devices due to its conjugated system and electron-rich nature.

In the context of sustainable chemistry, researchers are exploring greener synthetic routes for pyrrolopyridine derivatives to minimize environmental impact. This includes the use of catalytic methods and renewable solvents, which are increasingly important in the pharmaceutical industry. The compound's CAS No. 1111638-01-7 is often searched in databases like SciFinder and Reaxys, highlighting its relevance in academic and industrial research. Additionally, its structural features make it a candidate for computational chemistry studies, where molecular modeling can predict its interactions with biological targets.

As the field of precision medicine advances, the need for tailored therapeutics has never been greater. 5-Bromo-2-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine offers a promising starting point for the design of next-generation drugs. Its compatibility with modern combinatorial chemistry techniques allows for rapid diversification, enabling researchers to explore structure-activity relationships (SAR) more efficiently. This is particularly valuable in the race to develop treatments for emerging health challenges, such as antibiotic resistance and neurodegenerative diseases.

In summary, 5-Bromo-2-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine (CAS No. 1111638-01-7) is a versatile and highly functionalized compound with broad applications in drug discovery and material science. Its unique structural attributes and potential for further modification make it a valuable asset in the quest for innovative therapies and advanced materials. As research continues to uncover new uses for this compound, its importance in scientific and industrial settings is expected to grow exponentially.

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