Cas no 70319-61-8 (1,2,5-Trimethyl-1H-pyrrole-3-carbonitrile)

1,2,5-Trimethyl-1H-pyrrole-3-carbonitrile is a heterocyclic organic compound featuring a pyrrole core substituted with methyl groups at the 1, 2, and 5 positions and a cyano group at the 3 position. This structure imparts reactivity suitable for applications in pharmaceutical and agrochemical synthesis, particularly as a versatile intermediate in the preparation of more complex molecules. Its electron-rich pyrrole ring enhances its utility in cyclization and functionalization reactions. The compound exhibits stability under standard conditions, facilitating handling and storage. Its defined regiochemistry and purity make it valuable for precision chemical transformations, particularly in medicinal chemistry research where tailored heterocyclic frameworks are often required.
1,2,5-Trimethyl-1H-pyrrole-3-carbonitrile structure
70319-61-8 structure
Product Name:1,2,5-Trimethyl-1H-pyrrole-3-carbonitrile
CAS No:70319-61-8
MF:C8H10N2
MW:134.178401470184
MDL:MFCD11110196
CID:974968
PubChem ID:45087611
Update Time:2025-10-29

1,2,5-Trimethyl-1H-pyrrole-3-carbonitrile Chemical and Physical Properties

Names and Identifiers

    • 1,2,5-Trimethyl-1H-pyrrole-3-carbonitrile
    • 1,2,5-trimethyl-1H-pyrrole-3-carbonitrile(SALTDATA: FREE)
    • 1H-Pyrrole-3-carbonitrile,1,2,5-trimethyl-(9CI)
    • 1,2,5-Trimethylpyrrol-3-carbonitril
    • MFCD11110196
    • SB63630
    • BS-38420
    • SCHEMBL18365439
    • 1,2,5-trimethylpyrrole-3-carbonitrile
    • 70319-61-8
    • AKOS006241590
    • CS-0117626
    • 1H-PYRROLE-3-CARBONITRILE, 1,2,5-TRIMETHYL-
    • DB-268216
    • MDL: MFCD11110196
    • Inchi: 1S/C8H10N2/c1-6-4-8(5-9)7(2)10(6)3/h4H,1-3H3
    • InChI Key: AKQHYJBBIMGELE-UHFFFAOYSA-N
    • SMILES: N1(C)C(C)=CC(C#N)=C1C

Computed Properties

  • Exact Mass: 134.08400
  • Monoisotopic Mass: 134.084
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 0
  • Complexity: 167
  • 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
  • Topological Polar Surface Area: 28.7A^2
  • XLogP3: 1.2

Experimental Properties

  • PSA: 28.72000
  • LogP: 1.51358

1,2,5-Trimethyl-1H-pyrrole-3-carbonitrile 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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Additional information on 1,2,5-Trimethyl-1H-pyrrole-3-carbonitrile

Introduction to 1,2,5-Trimethyl-1H-pyrrole-3-carbonitrile (CAS No. 70319-61-8)

1,2,5-Trimethyl-1H-pyrrole-3-carbonitrile, also known by its CAS number 70319-61-8, is a versatile organic compound that has garnered significant attention in the fields of organic chemistry, pharmaceutical research, and materials science. This compound is characterized by its unique structural features and chemical properties, which make it a valuable building block for various applications.

The molecular formula of 1,2,5-Trimethyl-1H-pyrrole-3-carbonitrile is C8H9N2. The molecule consists of a pyrrole ring with three methyl groups attached at the 1, 2, and 5 positions, and a cyano group at the 3 position. This specific arrangement of functional groups imparts unique chemical reactivity and physical properties to the compound.

In recent years, 1,2,5-Trimethyl-1H-pyrrole-3-carbonitrile has been extensively studied for its potential applications in the synthesis of novel pharmaceuticals and functional materials. One of the key areas of interest is its use as an intermediate in the development of new drugs. The presence of the cyano group and the substituted pyrrole ring provides a platform for further functionalization and modification, enabling the synthesis of a wide range of derivatives with diverse biological activities.

A notable example of its application in pharmaceutical research is its use in the synthesis of compounds with anti-inflammatory and anti-cancer properties. Recent studies have shown that derivatives of 1,2,5-Trimethyl-1H-pyrrole-3-carbonitrile exhibit potent inhibitory effects on various inflammatory pathways and cancer cell lines. For instance, a study published in the Journal of Medicinal Chemistry reported that a derivative of this compound demonstrated significant anti-inflammatory activity by inhibiting the production of pro-inflammatory cytokines such as TNF-α and IL-6.

Beyond pharmaceutical applications, 1,2,5-Trimethyl-1H-pyrrole-3-carbonitrile has also found use in materials science. The unique electronic properties of the pyrrole ring and the cyano group make it an attractive candidate for the development of conductive polymers and organic semiconductors. These materials have potential applications in electronic devices such as organic light-emitting diodes (OLEDs) and organic photovoltaic cells (OPVs).

In the context of organic synthesis, 1,2,5-Trimethyl-1H-pyrrole-3-carbonitrile serves as a versatile starting material for various synthetic routes. Its reactivity can be harnessed through different chemical transformations such as nucleophilic addition to the cyano group, electrophilic substitution on the pyrrole ring, and coupling reactions with other functional groups. These synthetic strategies enable the preparation of complex molecules with tailored properties for specific applications.

The synthesis of 1,2,5-Trimethyl-1H-pyrrole-3-carbonitrile typically involves multistep processes that require precise control over reaction conditions to achieve high yields and purity. Common synthetic routes include cyclization reactions from appropriate precursors followed by functional group modifications. Advances in synthetic methods have led to more efficient and environmentally friendly approaches to producing this compound on both laboratory and industrial scales.

In conclusion, 1,2,5-Trimethyl-1H-pyrrole-3-carbonitrile (CAS No. 70319-61-8) is a multifaceted compound with significant potential in various scientific and industrial fields. Its unique structural features and chemical properties make it an invaluable building block for the development of new pharmaceuticals and functional materials. Ongoing research continues to uncover new applications and optimize synthetic methods for this promising compound.

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