4-Chloro-3-hydroxy-1,2-thiazole-5-carboxylic acid - ≥95% , CAS No.948292-12-4

CAS: 948292-12-4 Cat. No.: C1010046 Peso molecular: 179.57 Número EC: 963-526-8 PubChem CID: 26597101

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1(=C(SNC1=O)C(=O)O)Cl
• IUPAC Name: 4-chloro-3-oxo-1,2-thiazole-5-carboxylic acid
• InChIKey: UPLKOXZMAVCZOK-UHFFFAOYSA-N
• INCHI: 1S/C4H2ClNO3S/c5-1-2(4(8)9)10-6-3(1)7/h(H,6,7)(H,8,9)
• Isómeros SMILES: C1(=C(SNC1=O)C(=O)O)Cl
• PubChem CID: 26597101
• Peso molecular: 179.57

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazolecarboxylic acids and derivatives
• Alternative Parents: Aryl chlorides Vinylogous halides Heteroaromatic compounds Lactams Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiazolecarboxylic acid or derivatives - Aryl chloride - Aryl halide - Heteroaromatic compound - Vinylogous halide - Lactam - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 190-192°(dec.)
• Peso molecular: 179.580 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 178.944 Da
• Monoisotopic Mass: 178.944 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 237.000
• 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