2-(Thiophen-3-yl)-1,3-thiazolidine-4-carboxylic acid - ≥97% , CAS No.118157-00-9

CAS: 118157-00-9 Cat. No.: T1038889 Peso molecular: 215.300

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: C1C(NC(S1)C2=CSC=C2)C(=O)O
• IUPAC Name: 2-thiophen-3-yl-1,3-thiazolidine-4-carboxylic acid
• InChIKey: HFXYHJCOHIVMIH-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO2S2/c10-8(11)6-4-13-7(9-6)5-1-2-12-3-5/h1-3,6-7,9H,4H2,(H,10,11)
• Peso molecular: 215.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Thiophenes Thiazolidines Quaternary ammonium salts Heteroaromatic compounds Carboxylic acid salts Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Azacyclic compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Quaternary ammonium salt - Thiazolidine - Heteroaromatic compound - Thiophene - Carboxylic acid salt - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Azacycle - Dialkylthioether - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Organic zwitterion - Organic oxygen compound - Organic salt - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), 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

• Peso molecular: 215.300 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 215.007 Da
• Monoisotopic Mass: 215.007 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 212.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1