Diethyl 5,5′-methylenebis(4-ethyl-3-methyl-2-pyrrolecarboxylate) - ≥97% , CAS No.6305-93-7

CAS: 6305-93-7 Cat. No.: D341150 Molecular Weight: 374.47 EC Number: 622-333-6

GRADE & PURITY ≥97%

Synonyms

Oprea1_306683 | DTXSID70281728 | NSC22708 | NSC-22708 | HMS547C03 | Maybridge1_001983 | ethyl 5-{[5-(ethoxycarbonyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl}-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate | Diethyl 5,5'-methylenebis(4-ethyl-3-methyl-2-pyrroleca

Storage

Room temperature

Shipped In

Normal

Overview

Product Description
Diethyl 5,5′-methylenebis(4-ethyl-3-methyl-2-pyrrolecarboxylate) is a heterocyclic building block.
Product Application
Diethyl 5,5′-methylenebis(4-ethyl-3-methyl-2-pyrrolecarboxylate) may be used as starting reagent for the synthesis of bis-pyrrolylmethane based anion receptors.

Specifications

Synonyms

Oprea1_306683 | DTXSID70281728 | NSC22708 | NSC-22708 | HMS547C03 | Maybridge1_001983 | ethyl 5-{[5-(ethoxycarbonyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl}-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate | Diethyl 5, 5'-methylenebis(4-ethyl-3-methyl-2-pyrroleca

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488188801
• Canonical Smiles: CCC1=C(NC(=C1C)C(=O)OCC)CC2=C(C(=C(N2)C(=O)OCC)C)CC
• IUPAC Name: ethyl 5-[(5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
• InChIKey: BPMQEODKNZPRMH-UHFFFAOYSA-N
• INCHI: 1S/C21H30N2O4/c1-7-14-12(5)18(20(24)26-9-3)22-16(14)11-17-15(8-2)13(6)19(23-17)21(25)27-10-4/h22-23H,7-11H2,1-6H3
• Isomeric SMILES: CCC1=C(NC(=C1C)C(=O)OCC)CC2=C(C(=C(N2)C(=O)OCC)C)CC
• WGK Germany: 3
• Molecular Weight: 374.47
• Reaxy-Rn: 350597
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=350597&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 Heteroaromatic compounds Carboxylic acid esters 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 - Dicarboxylic acid or derivatives - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen 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

• Melt Point(°C): 128-129 °C (lit.)
• Molecular Weight: 374.500 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 374.221 Da
• Monoisotopic Mass: 374.221 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 468.000
• 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