Ethyl 5-Ethoxy-1H-pyrrolo[3，2-b]pyridine-2-carboxylate - ≥95% , CAS No.23699-62-9

CAS: 23699-62-9 Cat. No.: E692926 Molecular Weight: 234.25 PubChem CID: 74889516

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 2.3

Names and Identifiers

• Canonical Smiles: CCOC1=NC2=C(C=C1)NC(=C2)C(=O)OCC
• IUPAC Name: ethyl 5-ethoxy-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
• InChIKey: QHBMXBYQIXXILX-UHFFFAOYSA-N
• INCHI: 1S/C12H14N2O3/c1-3-16-11-6-5-8-9(14-11)7-10(13-8)12(15)17-4-2/h5-7,13H,3-4H2,1-2H3
• Isomeric SMILES: CCOC1=NC2=C(C=C1)NC(=C2)C(=O)OCC
• PubChem CID: 74889516
• Molecular Weight: 234.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyridines
• Alternative Parents: Pyrrole carboxylic acids and derivatives Alkyl aryl ethers Substituted pyrroles Pyridines and derivatives Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyridine - Pyrrole-2-carboxylic acid or derivatives - Alkyl aryl ether - Pyridine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Carboxylic acid ester - Ether - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 234.250 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 234.1 Da
• Monoisotopic Mass: 234.1 Da
• Topological Polar Surface Area: 64.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 272.000
• 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