ethyl 3-(2-ethoxy-2-oxoethoxy)isonicotinate , CAS No.18343-02-7

CAS: 18343-02-7 Cat. No.: E730155 Formula: C₁₂H₁₅NO₅ Molecular Weight: 253.26 PubChem CID: 21793078

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

Canonical Smiles

CCOC(=O)COC1=C(C=CN=C1)C(=O)OCC

IUPAC Name

ethyl 3-(2-ethoxy-2-oxoethoxy)pyridine-4-carboxylate

InChIKey

MXXGKYQXHNGUIW-UHFFFAOYSA-N

INCHI

1S/C12H15NO5/c1-3-16-11(14)8-18-10-7-13-6-5-9(10)12(15)17-4-2/h5-7H,3-4,8H2,1-2H3

Isomeric SMILES

CCOC(=O)COC1=C(C=CN=C1)C(=O)OCC

PubChem CID

21793078

Molecular Weight

253.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Alkyl aryl ethers Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Alkyl aryl ether - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Ether - Azacycle - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
• 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: 253.250 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 253.095 Da
• Monoisotopic Mass: 253.095 Da
• Topological Polar Surface Area: 74.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 282.000
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 18343-02-7, the molecular formula is C12H15NO5, and the molecular weight is 253.26 g/mol. InChIKey MXXGKYQXHNGUIW-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.