Sodium 4-(propan-2-yl)-1,3-thiazole-2-carboxylate - ≥95% , CAS No.1221724-81-7

CAS: 1221724-81-7 Cat. No.: S982864 Molecular Weight: 193.19 EC Number: 832-747-0 PubChem CID: 47002354

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)C1=CSC(=N1)C(=O)[O-].[Na+]
• IUPAC Name: sodium;4-propan-2-yl-1,3-thiazole-2-carboxylate
• InChIKey: UKZMRAIJGFRCSW-UHFFFAOYSA-M
• INCHI: 1S/C7H9NO2S.Na/c1-4(2)5-3-11-6(8-5)7(9)10;/h3-4H,1-2H3,(H,9,10);/q;+1/p-1
• Isomeric SMILES: CC(C)C1=CSC(=N1)C(=O)[O-].[Na+]
• PubChem CID: 47002354
• Molecular Weight: 193.19

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazolecarboxylic acids and derivatives
• Alternative Parents: 2,4-disubstituted thiazoles Heteroaromatic compounds Carboxylic acid salts Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiazolecarboxylic acid or derivatives - 2,4-disubstituted 1,3-thiazole - Heteroaromatic compound - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Organic alkali metal salt - Azacycle - Organic salt - Organic zwitterion - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic sodium salt - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof).
• 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: 193.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 193.017 Da
• Monoisotopic Mass: 193.017 Da
• Topological Polar Surface Area: 81.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 165.000
• 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