2,4-Dimethylpyrrole - ≥97% , CAS No.625-82-1

CAS: 625-82-1 Cat. No.: D123132 Molecular Weight: 95.14 Beilstein Registry Number: 20(5)5,63 EC Number: 210-912-2

GRADE & PURITY ≥97%

Synonyms

AKOS006222322 | YNQ49M599X | 2,4-Dimethyl-1-pyrrole | EN300-106741 | 2,4-Dimethylpyrrole, 97% | EINECS 210-912-2 | 2,4-dimethyl-1H-pyrrol | 2,4-Dimethyl-1H-pyrrole | D2848 | Pyrrole, 2,4-dimethyl- | NSC 81347 | Q27294614 | 2,4-Dimethylpyrrole | AMY3543 |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

2,4-Dimethylpyrrole is a substituted pyrrole. Its synthesis by using ethyl acetoacetate as starting material has been reported. Its basicity has been evaluated from UV spectral data. Its photodecomposition on irradiation has been reported to afford H2, CH4, C2H6 and polymeric products.

2,4-Dimethylpyrrole may be used in the synthesis of the following:

• 2,5-bis(2′,4′-dimethyl-5′-pyrryl)p-benzoquinone

• boron dipyrromethene (BODIPY) dyes

• 2,4-dimethyl-6-methoxyprodigiosene

Specifications

Synonyms

AKOS006222322 | YNQ49M599X | 2, 4-Dimethyl-1-pyrrole | EN300-106741 | 2, 4-Dimethylpyrrole, 97% | EINECS 210-912-2 | 2, 4-dimethyl-1H-pyrrol | 2, 4-Dimethyl-1H-pyrrole | D2848 | Pyrrole, 2, 4-dimethyl- | NSC 81347 | Q27294614 | 2, 4-Dimethylpyrrole | AMY3543 |

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488183319
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183319
• Canonical Smiles: CC1=CC(=CN1)C
• IUPAC Name: 2,4-dimethyl-1H-pyrrole
• InChIKey: MFFMQGGZCLEMCI-UHFFFAOYSA-N
• INCHI: 1S/C6H9N/c1-5-3-6(2)7-4-5/h3-4,7H,1-2H3
• Isomeric SMILES: CC1=CC(=CN1)C
• WGK Germany: 3
• Molecular Weight: 95.14
• Beilstein: 20(5)5,63
• Reaxy-Rn: 105444
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=105444&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Substituted pyrroles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Substituted pyrrole - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: air & heat sensitive
• Refractive Index: 1.4950-1.4990
• Flash Point(°F): >235.4 °F
• Flash Point(°C): >113 °C
• Boil Point(°C): 165-167 °C
• Molecular Weight: 95.140 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 95.0735 Da
• Monoisotopic Mass: 95.0735 Da
• Topological Polar Surface Area: 15.800 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 61.200
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

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15. Qinhai Xu, Kang Li, Peng Wang.  (2024)  The reaction mechanism of p-hydroxystyryl-substituted BODIPY with ABTS•+ and Fe3+ in solutions and in liposomes.  Arabian Journal of Chemistry,      [PMID:] [10.1016/j.arabjc.2024.106041]

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