(2-Phenylamino-thiazol-4-yl)-acetic acid - ≥97% , CAS No.56355-78-3

CAS: 56355-78-3 Cat. No.: P1053820 PubChem CID: 839618

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)NC2=NC(=CS2)CC(=O)O
• IUPAC Name: 2-(2-anilino-1,3-thiazol-4-yl)acetic acid
• InChIKey: CNHWQJCDAYINJA-UHFFFAOYSA-N
• INCHI: 1S/C11H10N2O2S/c14-10(15)6-9-7-16-11(13-9)12-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13)(H,14,15)
• Isómeros SMILES: C1=CC=C(C=C1)NC2=NC(=CS2)CC(=O)O
• PubChem CID: 839618

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: 2,4-disubstituted thiazoles 2-amino-1,3-thiazoles Heteroaromatic compounds Amino acids Secondary amines Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - 2,4-disubstituted 1,3-thiazole - 1,3-thiazol-2-amine - Azole - Thiazole - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Secondary amine - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organooxygen compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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

• Peso molecular: 234.280 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 234.046 Da
• Monoisotopic Mass: 234.046 Da
• Topological Polar Surface Area: 90.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 244.000
• 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