2-(4-Chloro-phenylamino)-thiazole-4-carboxylicacid - ≥95% , CAS No.165682-82-6

CAS: 165682-82-6 Cat. No.: T700281 Peso molecular: 254.7 Número EC: 673-850-9 PubChem CID: 2757762

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=CC(=CC=C1NC2=NC(=CS2)C(=O)O)Cl
• IUPAC Name: 2-(4-chloroanilino)-1,3-thiazole-4-carboxylic acid
• InChIKey: CKPFGKWKFOXQJJ-UHFFFAOYSA-N
• INCHI: 1S/C10H7ClN2O2S/c11-6-1-3-7(4-2-6)12-10-13-8(5-16-10)9(14)15/h1-5H,(H,12,13)(H,14,15)
• Isómeros SMILES: C1=CC(=CC=C1NC2=NC(=CS2)C(=O)O)Cl
• PubChem CID: 2757762
• Peso molecular: 254.7

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: Aniline and substituted anilines 2,4-disubstituted thiazoles Chlorobenzenes 2-amino-1,3-thiazoles Aryl chlorides Heteroaromatic compounds Amino acids Secondary amines Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Thiazolecarboxylic acid or derivatives - 2,4-disubstituted 1,3-thiazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - 1,3-thiazol-2-amine - Benzenoid - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen 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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 277-279°
• Peso molecular: 254.690 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 253.992 Da
• Monoisotopic Mass: 253.992 Da
• Topological Polar Surface Area: 90.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 259.000
• 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