2-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxylic Acid - ≥95% , CAS No.342412-35-5

CAS: 342412-35-5 Cat. No.: D1005876 PubChem CID: 3291574

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: C1C(NC(S1)C2=C(C=C(C=C2)F)F)C(=O)O
• IUPAC Name: 2-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid
• InChIKey: XSVQIJYCIWPGQR-UHFFFAOYSA-N
• INCHI: 1S/C10H9F2NO2S/c11-5-1-2-6(7(12)3-5)9-13-8(4-16-9)10(14)15/h1-3,8-9,13H,4H2,(H,14,15)
• Isómeros SMILES: C1C(NC(S1)C2=C(C=C(C=C2)F)F)C(=O)O
• PubChem CID: 3291574

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: Fluorobenzenes Aryl fluorides Thiazolidines Quaternary ammonium salts Carboxylic acid salts Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Dialkylthioethers Hydrocarbon derivatives Organic oxides Organic salts Carbonyl compounds Organic zwitterions Organofluorides Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Quaternary ammonium salt - Thiazolidine - Carboxylic acid salt - Azacycle - Carboxylic acid - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Dialkylthioether - Thioether - Organohalogen compound - Organic oxygen compound - Organic salt - Amine - Organic nitrogen compound - Carbonyl group - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic zwitterion - Hydrocarbon derivative - 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: 245.250 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 245.032 Da
• Monoisotopic Mass: 245.032 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 280.000
• 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