Ethyl (E)-3-(3-pyridinyl)-2-propenoate - ≥97% , CAS No.59607-99-7

CAS: 59607-99-7 Cat. No.: E185464 Molecular Weight: 177.2

GRADE & PURITY ≥97%

Synonyms

Ethyl (2E)-3-(3-pyridinyl)-2-propenoate # | ETHYL 3-(3-PYRIDYL)ACRYLATE | W-203225 | ethyl (E)-3-pyridin-3-ylprop-2-enoate | 3-Pyridineacrylic acid ethyl ester | ethyl (E)-3-(3-pyridinyl)-2-propenoate | ethyl trans-3-(3-pyridyl)acrylate | (E)-ethyl 3-(pyr

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Ethyl (2E)-3-(3-pyridinyl)-2-propenoate # | ETHYL 3-(3-PYRIDYL)ACRYLATE | W-203225 | ethyl (E)-3-pyridin-3-ylprop-2-enoate | 3-Pyridineacrylic acid ethyl ester | ethyl (E)-3-(3-pyridinyl)-2-propenoate | ethyl trans-3-(3-pyridyl)acrylate | (E)-ethyl 3-(pyr

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504763777
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763777
• Canonical Smiles: CCOC(=O)C=CC1=CN=CC=C1
• IUPAC Name: ethyl (E)-3-pyridin-3-ylprop-2-enoate
• InChIKey: PIEQSBWGIODYPE-AATRIKPKSA-N
• INCHI: 1S/C10H11NO2/c1-2-13-10(12)6-5-9-4-3-7-11-8-9/h3-8H,2H2,1H3/b6-5+
• Isomeric SMILES: CCOC(=O)/C=C/C1=CN=CC=C1
• Molecular Weight: 177.2
• Reaxy-Rn: 8974287
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8974287&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Pyridines and derivatives Heteroaromatic compounds Enoate esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fatty acid ester - Pyridine - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 177.200 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 177.079 Da
• Monoisotopic Mass: 177.079 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 189.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1