3,5-dimetil-1H-pirrol-2-carboxilato de etilo - ≥98% , CAS No.2199-44-2

CAS: 2199-44-2 Cat. No.: E132725 Peso molecular: 167.21 Beilstein Registry Number: 22(5)1,429 Número EC: 624-325-8

GRADE & PURITY ≥98%

Synonyms

AC-2762 | 3,5-Dimethyl-2-pyrrolecarboxylic Acid Ethyl Ester | CHEBI:194778 | DTXSID40176410 | FS-1116 | EU-0066793 | 2,4-dimethyl-5-carbethoxypyrrole | 2,4-Dimethyl-5-carbethoxy-pyrrole | 3,5-dimethyl-1 H-pyrrole-2-carboxylic acid ethyl ester | F1443-6137

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AC-2762 | 3, 5-Dimethyl-2-pyrrolecarboxylic Acid Ethyl Ester | CHEBI:194778 | DTXSID40176410 | FS-1116 | EU-0066793 | 2, 4-dimethyl-5-carbethoxypyrrole | 2, 4-Dimethyl-5-carbethoxy-pyrrole | 3, 5-dimethyl-1 H-pyrrole-2-carboxylic acid ethyl ester | F1443-6137

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488187945
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187945
• Sonrisas canónicas: CCOC(=O)C1=C(C=C(N1)C)C
• IUPAC Name: ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
• InChIKey: IZSBSZYFPYIJDI-UHFFFAOYSA-N
• INCHI: 1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-7(3)10-8/h5,10H,4H2,1-3H3
• Isómeros SMILES: CCOC(=O)C1=C(C=C(N1)C)C
• Peso molecular: 167.21
• Beilstein: 22(5)1,429
• Reaxy-Rn: 124230
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=124230&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrroles
      • Subclass Pyrrole carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrroles
• Subclass: Pyrrole carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrole carboxylic acids and derivatives
• Alternative Parents: Substituted pyrroles Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrole-2-carboxylic acid or derivatives - Substituted pyrrole - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrrole ring bearing a carboxyl group (or a derivative thereof).
• 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

Propiedades químicas y físicas

• Punto de ebullición (°C): 272 °C
• Punto de fusión (°C): 124 °C
• Peso molecular: 167.200 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 167.095 Da
• Monoisotopic Mass: 167.095 Da
• Topological Polar Surface Area: 42.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 170.000
• 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