Ethyl 4-pyridylacetate - ≥98% , CAS No.54401-85-3

CAS: 54401-85-3 Cat. No.: E100811 Formula: C₉H₁₁NO₂ Molecular Weight: 165.19 Beilstein Registry Number: 22(3/4)699 EC Number: 259-150-2

GRADE & PURITY ≥98%

Synonyms

AKOS005206776 | S3S | SCHEMBL304656 | FT-0619455 | ethyl 2-pyridin-4-ylethanoate | 4-Pyridineacetic acid, ethyl ester | ethyl-4-pyridylacetate | ethyl pyridin-4-ylacetate | ETHYL4-PYRIDYLACETATE | 4-Pyridylacetic Acid Ethyl Ester | AMY14563 | J-650128 | S

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Ethyl 4-pyridylacetate is an ethyl ester of 4-pyridyl acetic acid. Its hydrochloride salt was used to prepare the starting material required for the synthesis of 2,2-dideutero-1-azabicyclo(2,2,2)-octane. It participates as a reagent in the synthesis of triarylethane phosphodiesterase 4 inhibitors
Ethyl 4-pyridylacetate is a pyridine-based compound used for the grafting onto the self-adhesive gold substrates. It may be used for the the following: As a starting material in the synthesis of 4-piperidylethanol. As a reactant in the synthesis of 4-(pyridyl) isosteres of meperidine. As a starting material in the synthesis of ethyl-4-piperidylacetate.

Specifications

Synonyms

AKOS005206776 | S3S | SCHEMBL304656 | FT-0619455 | ethyl 2-pyridin-4-ylethanoate | 4-Pyridineacetic acid, ethyl ester | ethyl-4-pyridylacetate | ethyl pyridin-4-ylacetate | ETHYL4-PYRIDYLACETATE | 4-Pyridylacetic Acid Ethyl Ester | AMY14563 | J-650128 | S

Specifications & Purity

≥98%

Storage

Argon charged,Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488191347

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191347

Canonical Smiles

CCOC(=O)CC1=CC=NC=C1

IUPAC Name

ethyl 2-pyridin-4-ylacetate

InChIKey

QVLJLWHOILVHJJ-UHFFFAOYSA-N

INCHI

1S/C9H11NO2/c1-2-12-9(11)7-8-3-5-10-6-4-8/h3-6H,2,7H2,1H3

Isomeric SMILES

CCOC(=O)CC1=CC=NC=C1

WGK Germany

3

Molecular Weight

165.19

Beilstein

22(3/4)699

Reaxy-Rn

123786

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=123786&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• 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

• Solubility: Soluble in water and hot ethanol.
• Sensitivity: air sensitive
• x_freezing_point: 19 °C
• x_refractive_index: 1.499
• x_flash_point_drop_fahrenheit: 235.4 °F
• x_flash_point_drop_centigrade: 113 °C
• x_boil_point_char: 127-128°C
• x_melt_point_char: 18-19°C
• Molecular Weight: 165.190 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 165.079 Da
• Monoisotopic Mass: 165.079 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 141.000
• 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