2-(2-Hydroxyethoxy)isonicotinic acid , CAS No.570408-53-6

CAS: 570408-53-6 Cat. No.: H1238625 Formula: C₈H₉NO₄ Molecular Weight: 183.16

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CN=C(C=C1C(=O)O)OCCO
• IUPAC Name: 2-(2-hydroxyethoxy)pyridine-4-carboxylic acid
• InChIKey: ARKXQTFCUAPJQT-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO4/c10-3-4-13-7-5-6(8(11)12)1-2-9-7/h1-2,5,10H,3-4H2,(H,11,12)
• Molecular Weight: 183.16

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 acids Azacyclic compounds Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Alkyl aryl ether - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Azacycle - Alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - 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: 183.160 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 183.053 Da
• Monoisotopic Mass: 183.053 Da
• Topological Polar Surface Area: 79.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 174.000
• 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