Sodium 2-(pyridin-2-yl)acetate , CAS No.67870-16-0

CAS: 67870-16-0 Cat. No.: S1024774 Molecular Weight: 159.12 PubChem CID: 23696822

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=NC(=C1)CC(=O)[O-].[Na+]
• IUPAC Name: sodium;2-pyridin-2-ylacetate
• InChIKey: KHFHYDOQKHFOLU-UHFFFAOYSA-M
• INCHI: 1S/C7H7NO2.Na/c9-7(10)5-6-3-1-2-4-8-6;/h1-4H,5H2,(H,9,10);/q;+1/p-1
• Isomeric SMILES: C1=CC=NC(=C1)CC(=O)[O-].[Na+]
• PubChem CID: 23696822
• Molecular Weight: 159.12

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 salts Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine - Heteroaromatic compound - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic alkali metal salt - Azacycle - Organic salt - Organic zwitterion - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic sodium salt - Organic nitrogen compound - Carbonyl group - 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

• Molecular Weight: 159.120 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 159.03 Da
• Monoisotopic Mass: 159.03 Da
• Topological Polar Surface Area: 53.000 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: 2

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