methyl pyridin-4-ylacetate - ≥97% , CAS No.29800-89-3

CAS: 29800-89-3 Cat. No.: M349198 Molecular Weight: 151.16 EC Number: 249-856-9

GRADE & PURITY ≥97%

Synonyms

methyl 2-pyridin-4-ylacetate | Methyl 2-(pyrid-4-yl)acetate | FT-0628660 | EN300-31690 | 4-Pyridineacetic acid, methyl ester | AMY20563 | A5526 | methyl-4-pyridinylacetate | methyl pyridin-4-ylacetate | AKOS009171356 | ZOKQLMMQYVXILS-UHFFFAOYSA-N | DTXSID

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

methyl 2-pyridin-4-ylacetate | Methyl 2-(pyrid-4-yl)acetate | FT-0628660 | EN300-31690 | 4-Pyridineacetic acid, methyl ester | AMY20563 | A5526 | methyl-4-pyridinylacetate | methyl pyridin-4-ylacetate | AKOS009171356 | ZOKQLMMQYVXILS-UHFFFAOYSA-N | DTXSID

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488187680
• Canonical Smiles: COC(=O)CC1=CC=NC=C1
• IUPAC Name: methyl 2-pyridin-4-ylacetate
• InChIKey: ZOKQLMMQYVXILS-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO2/c1-11-8(10)6-7-2-4-9-5-3-7/h2-5H,6H2,1H3
• Isomeric SMILES: COC(=O)CC1=CC=NC=C1
• Molecular Weight: 151.16
• Reaxy-Rn: 122838
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=122838&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: Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - 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

• Refractive Index: n20D1.51 (Predicted)
• Boil Point(°C): ~235.3° C at 760 mmHg (Predicted)
• Molecular Weight: 151.160 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 151.063 Da
• Monoisotopic Mass: 151.063 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 130.000
• 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