ethyl 2-amino-5-oxo-1-phenyl-4,5-dihydro-1H-pyrrole-3-carboxylate - ≥95% , CAS No.379726-62-2

CAS: 379726-62-2 Cat. No.: E1009859 Molecular Weight: 246.260

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(N(C(=O)C1)C2=CC=CC=C2)N
• IUPAC Name: ethyl 5-amino-2-oxo-1-phenyl-3H-pyrrole-4-carboxylate
• InChIKey: XBKXRZAFZYJPRC-UHFFFAOYSA-N
• INCHI: 1S/C13H14N2O3/c1-2-18-13(17)10-8-11(16)15(12(10)14)9-6-4-3-5-7-9/h3-7H,2,8,14H2,1H3
• Molecular Weight: 246.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolines
      • Subclass Phenylpyrrolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolines
• Subclass: Phenylpyrrolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolines
• Alternative Parents: Benzene and substituted derivatives Vinylogous amides Tertiary carboxylic acid amides Pyrroles Enoate esters Lactams Ketene acetals Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrroline - Monocyclic benzene moiety - Benzenoid - Pyrrole - Tertiary carboxylic acid amide - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Carboxamide group - Carboxylic acid ester - Ketene acetal or derivatives - Lactam - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Organonitrogen compound - Primary aliphatic amine - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond.
• 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: 246.260 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 246.1 Da
• Monoisotopic Mass: 246.1 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 384.000
• 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