Ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate - ≥95% , CAS No.221675-35-0

CAS: 221675-35-0 Cat. No.: E192128 Molecular Weight: 190.2 EC Number: 695-349-4

GRADE & PURITY ≥95%

Synonyms

ethyl 1H-pyrrolo[2,3-b]pyridine -2- carboxylate | FT-0654937 | 1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid ethyl ester | AM803534 | Ethyl 1-H-pyrrolo[2,3-b]pyridine-2-carboxylate | ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate | ethyl 7-azaindole-2-carbox

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

ethyl 1H-pyrrolo[2, 3-b]pyridine -2- carboxylate | FT-0654937 | 1H-pyrrolo[2, 3-b]pyridine-2-carboxylic acid ethyl ester | AM803534 | Ethyl 1-H-pyrrolo[2, 3-b]pyridine-2-carboxylate | ethyl 1H-pyrrolo[2, 3-b]pyridine-2-carboxylate | ethyl 7-azaindole-2-carbox

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488199937
• Canonical Smiles: CCOC(=O)C1=CC2=C(N1)N=CC=C2
• IUPAC Name: ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• InChIKey: CBIVEMGUNRNUEB-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O2/c1-2-14-10(13)8-6-7-4-3-5-11-9(7)12-8/h3-6H,2H2,1H3,(H,11,12)
• Isomeric SMILES: CCOC(=O)C1=CC2=C(N1)N=CC=C2
• Molecular Weight: 190.2
• Reaxy-Rn: 10248336
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10248336&ln=

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 Substituted pyrroles Pyridines and derivatives Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyridine - Pyrrole-2-carboxylic acid or derivatives - Pyridine - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen 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: 190.200 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 190.074 Da
• Monoisotopic Mass: 190.074 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 220.000
• 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