Ethyl 5-Formyl-2,4-dimethyl-3-pyrrolecarboxylate - ≥98%(HPLC) , CAS No.2199-59-9

CAS: 2199-59-9 Cat. No.: E156212 Molecular Weight: 195.22 EC Number: 606-886-0

GRADE & PURITY ≥98%(HPLC)

Synonyms

AM20090212 | NSC13426 | NSC-13426 | (1,1'-BICYCLOHEXYL)-2-ONE [HSDB] | E1051 | ethyl 5-formyl-2,4-dimethylpyrrole-3-carboxylate | Z89284937 | EN300-13240 | FT-0634119 | 5-formyl-2,4-dimethyl-pyrrole-3-carboxylic acid ethyl ester | PS-6285 | NCGC00335024-0

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AM20090212 | NSC13426 | NSC-13426 | (1, 1'-BICYCLOHEXYL)-2-ONE [HSDB] | E1051 | ethyl 5-formyl-2, 4-dimethylpyrrole-3-carboxylate | Z89284937 | EN300-13240 | FT-0634119 | 5-formyl-2, 4-dimethyl-pyrrole-3-carboxylic acid ethyl ester | PS-6285 | NCGC00335024-0

Specifications & Purity

≥98%(HPLC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488187947
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187947
• Canonical Smiles: CCOC(=O)C1=C(NC(=C1C)C=O)C
• IUPAC Name: ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
• InChIKey: GDISALBEIGGPER-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO3/c1-4-14-10(13)9-6(2)8(5-12)11-7(9)3/h5,11H,4H2,1-3H3
• Isomeric SMILES: CCOC(=O)C1=C(NC(=C1C)C=O)C
• Molecular Weight: 195.22
• Reaxy-Rn: 145663
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=145663&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: Aryl-aldehydes Substituted pyrroles Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrole-3-carboxylic acid or derivatives - Aryl-aldehyde - Substituted pyrrole - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aldehyde - 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: Air Sensitive
• Melt Point(°C): 166 °C
• Molecular Weight: 195.210 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 195.09 Da
• Monoisotopic Mass: 195.09 Da
• Topological Polar Surface Area: 59.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 229.000
• 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