5-(Ethoxycarbonyl)-2-formyl-4-methyl-1H-pyrrole-3-propanoic Acid Methyl Ester - ≥97% , CAS No.54278-05-6

CAS: 54278-05-6 Cat. No.: E357177 Molecular Weight: 267.28

GRADE & PURITY ≥97%

Synonyms

5-(Ethoxycarbonyl)-2-formyl-4-methyl-1H-pyrrole-3-propanoic Acid Methyl Ester | DTXSID40573768 | ethyl 5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate | SCHEMBL6410246 | 5-Formyl-4-(2-methoxycarbonyl-ethyl)-3-methyl-1H-pyrrole-2-carbo

Storage

Room temperature

Shipped In

Normal

Overview

5-(Ethoxycarbonyl)-2-formyl-4-methyl-1H-pyrrole-3-propanoic Acid Methyl Ester is a reagent used to synthesize many pyrrole derivatives.

Specifications

Synonyms

5-(Ethoxycarbonyl)-2-formyl-4-methyl-1H-pyrrole-3-propanoic Acid Methyl Ester | DTXSID40573768 | ethyl 5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate | SCHEMBL6410246 | 5-Formyl-4-(2-methoxycarbonyl-ethyl)-3-methyl-1H-pyrrole-2-carbo

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488198910
• Canonical Smiles: CCOC(=O)C1=C(C(=C(N1)C=O)CCC(=O)OC)C
• IUPAC Name: ethyl 5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
• InChIKey: FKTKTQYEWVQOAU-UHFFFAOYSA-N
• INCHI: 1S/C13H17NO5/c1-4-19-13(17)12-8(2)9(10(7-15)14-12)5-6-11(16)18-3/h7,14H,4-6H2,1-3H3
• Isomeric SMILES: CCOC(=O)C1=C(C(=C(N1)C=O)CCC(=O)OC)C
• Molecular Weight: 267.28
• Reaxy-Rn: 419218
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=419218&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Pyrrole carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrole carboxylic acids and derivatives
• Alternative Parents: Fatty acid esters Aryl-aldehydes Substituted pyrroles Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrole-2-carboxylic acid or derivatives - Fatty acid ester - Aryl-aldehyde - Substituted pyrrole - Fatty acyl - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Aldehyde - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 267.280 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 267.111 Da
• Monoisotopic Mass: 267.111 Da
• Topological Polar Surface Area: 85.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 344.000
• 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