ethyl 2-amino-1-(2-hydroxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate , CAS No.30119-32-5

CAS: 30119-32-5 Cat. No.: E1055008 Molecular Weight: 300.310

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(N(C2=NC3=CC=CC=C3N=C12)CCO)N
• IUPAC Name: ethyl 2-amino-1-(2-hydroxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
• InChIKey: WIMAHZXPMSOQEM-UHFFFAOYSA-N
• INCHI: 1S/C15H16N4O3/c1-2-22-15(21)11-12-14(19(7-8-20)13(11)16)18-10-6-4-3-5-9(10)17-12/h3-6,20H,2,7-8,16H2,1H3
• Molecular Weight: 300.310

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Pyrrolopyrazines Pyrrole carboxylic acids and derivatives Substituted pyrroles Pyrazines Benzenoids Vinylogous amides Heteroaromatic compounds Amino acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Alkanolamines Azacyclic compounds Hydrocarbon derivatives Primary alcohols Primary amines Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - Pyrrolopyrazine - Pyrrole-3-carboxylic acid or derivatives - Pyrazine - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Alkanolamine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Alcohol - Organopnictogen compound - Organic oxide - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
• 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: 300.310 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 300.122 Da
• Monoisotopic Mass: 300.122 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 408.000
• 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