Diethyl 3,4-pyrroledicarboxylate - ≥98% , CAS No.41969-71-5

CAS: 41969-71-5 Cat. No.: D341149 Molecular Weight: 211.21 EC Number: 628-329-0

GRADE & PURITY ≥98%

Synonyms

AS-39139 | SCHEMBL4045529 | Diethyl pyrrole-3,4-dicarboxylate | DOWANOL(TM)PNB | 1H-pyrrole-3,4-dicarboxylic acid diethyl ester | EN300-106855 | QKXBVVVYILIRDO-UHFFFAOYSA-N | diethyl 1H-pyrrole-3,4-dicarboxylate | Diethyl-3,4-pyrroledicarboxylate | SB6246

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

Product description：

Diethyl 3,4-pyrroledicarboxylate (Diethyl 1H-pyrrole-3,4-dicarboxylate) is a 3,4-pyrrole dicarboxylic diester. It has been prepared by the hydrolysis of diethyl 1-benzoyl-3,4-pyrroledicarboxylate and confirmed by IR, NMR and mass spectra.

Application：

Diethyl 3,4-pyrroledicarboxylate may be used in the synthesis of trisubstituted pyrroles like diethyl 1-hydroxymethyl-3,4-pyrroledicarboxylate and diethyl 1-benzoyloxyrmethyl-3,4-pyrroledicarboxylate. It is also used to prepare pyrrole copolymer soft actuators with reduced electrochemical creep and actuating strain.

Specifications

Synonyms

AS-39139 | SCHEMBL4045529 | Diethyl pyrrole-3, 4-dicarboxylate | DOWANOL(TM)PNB | 1H-pyrrole-3, 4-dicarboxylic acid diethyl ester | EN300-106855 | QKXBVVVYILIRDO-UHFFFAOYSA-N | diethyl 1H-pyrrole-3, 4-dicarboxylate | Diethyl-3, 4-pyrroledicarboxylate | SB6246

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504759862
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759862
• Canonical Smiles: CCOC(=O)C1=CNC=C1C(=O)OCC
• IUPAC Name: diethyl 1H-pyrrole-3,4-dicarboxylate
• InChIKey: QKXBVVVYILIRDO-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO4/c1-3-14-9(12)7-5-11-6-8(7)10(13)15-4-2/h5-6,11H,3-4H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=CNC=C1C(=O)OCC
• WGK Germany: 3
• Molecular Weight: 211.21
• Reaxy-Rn: 170400
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=170400&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: Substituted pyrroles Dicarboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrole-3-carboxylic acid or derivatives - Dicarboxylic acid or derivatives - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - 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

• Sensitivity: light sensitive
• Molecular Weight: 211.210 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 211.084 Da
• Monoisotopic Mass: 211.084 Da
• Topological Polar Surface Area: 68.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 218.000
• 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