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

CAS: 54401-85-3 Cat. No.: E100811 Peso molecular: 165.19 Beilstein Registry Number: 22(3/4)699 Número EC: 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

Descripción general

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

Sinónimos

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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488191347
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191347
• Sonrisas canónicas: 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
• Isómeros SMILES: CCOC(=O)CC1=CC=NC=C1
• WGK Alemania: 3
• Peso molecular: 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
    • Clase Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in water and hot ethanol.
• Sensibilidad: air sensitive
• Punto de congelación (°C): 19 °C
• Índice de refracción: 1.499
• Punto de inflamación (°F): 235.4 °F
• Punto de inflamación (°C): 113 °C
• Punto de ebullición (°C): 127-128°C
• Punto de fusión (°C): 18-19°C
• Peso molecular: 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