Potassium 2-(5-methyl-1,3,4-oxadiazol-2-yl)acetate - ≥96% , CAS No.1240527-13-2

CAS: 1240527-13-2 Cat. No.: P989424 Molecular Weight: 180.200 EC Number: 848-834-1

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC1=NN=C(O1)CC(=O)[O-].[K+]
• IUPAC Name: potassium;2-(5-methyl-1,3,4-oxadiazol-2-yl)acetate
• InChIKey: DLAFLGPADXWOCO-UHFFFAOYSA-M
• INCHI: 1S/C5H6N2O3.K/c1-3-6-7-4(10-3)2-5(8)9;/h2H2,1H3,(H,8,9);/q;+1/p-1
• Molecular Weight: 180.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3,4-oxadiazoles
• Alternative Parents: Heteroaromatic compounds Carboxylic acid salts Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic zwitterions Organic potassium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,3,4-oxadiazole - Heteroaromatic compound - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic alkali metal salt - Azacycle - Oxacycle - Organic salt - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic potassium salt - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3,4-oxadiazoles. These are compounds containing an oxadiazole ring with the oxygen and the two nitrogen atoms at positions 1, 3, and 4, respectively.
• 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: 180.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 179.994 Da
• Monoisotopic Mass: 179.994 Da
• Topological Polar Surface Area: 79.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 144.000
• 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

XLogP3