2-[2-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylic Acid , CAS No.342406-21-7

CAS: 342406-21-7 Cat. No.: T1286994 Peso molecular: 277.26 PubChem CID: 3291583

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1C(NC(S1)C2=CC=CC=C2C(F)(F)F)C(=O)O
• IUPAC Name: 2-[2-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid
• InChIKey: SCJJREXUFWLWRG-UHFFFAOYSA-N
• INCHI: 1S/C11H10F3NO2S/c12-11(13,14)7-4-2-1-3-6(7)9-15-8(5-18-9)10(16)17/h1-4,8-9,15H,5H2,(H,16,17)
• Isómeros SMILES: C1C(NC(S1)C2=CC=CC=C2C(F)(F)F)C(=O)O
• PubChem CID: 3291583
• Peso molecular: 277.26

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: Trifluoromethylbenzenes Thiazolidines Quaternary ammonium salts Carboxylic acid salts Azacyclic compounds Carboxylic acids Dialkylthioethers Monocarboxylic acids and derivatives Hydrocarbon derivatives Alkyl fluorides Amines Organofluorides Carbonyl compounds Organic oxides Organic salts Organic zwitterions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Trifluoromethylbenzene - Monocyclic benzene moiety - Benzenoid - Quaternary ammonium salt - Thiazolidine - Carboxylic acid salt - Organoheterocyclic compound - Dialkylthioether - Azacycle - Carboxylic acid - Thioether - Monocarboxylic acid or derivatives - Organic salt - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic zwitterion - Alkyl fluoride - Carbonyl group - Organic oxygen compound - Amine - Organic nitrogen compound - Alkyl halide - 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: 277.260 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 277.038 Da
• Monoisotopic Mass: 277.038 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 324.000
• 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