3-Amino-4，4，4-trifluorobutyric Acid - ≥97% , CAS No.584-20-3

CAS: 584-20-3 Cat. No.: A697453 Peso molecular: 157.09 Número EC: 634-669-0 PubChem CID: 342970

GRADE & PURITY ≥97%

Synonyms

4,4,4-TRIFLUORO-BETA-HOMOALANINE | (3R)-3-ammonio-4,4,4-trifluorobutanoate | DL-3-Amino-4,4,4-trifluorobutyric acid | 4,4,4-trifluoro-β-homoalanine

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Sinónimos

4, 4, 4-TRIFLUORO-BETA-HOMOALANINE | (3R)-3-ammonio-4, 4, 4-trifluorobutanoate | DL-3-Amino-4, 4, 4-trifluorobutyric acid | 4, 4, 4-trifluoro-β-homoalanine

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Protected from light, Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C(C(C(F)(F)F)N)C(=O)O
• IUPAC Name: 3-amino-4,4,4-trifluorobutanoic acid
• InChIKey: XRXQOEWWPPJVII-UHFFFAOYSA-N
• INCHI: 1S/C4H6F3NO2/c5-4(6,7)2(8)1-3(9)10/h2H,1,8H2,(H,9,10)
• Isómeros SMILES: C(C(C(F)(F)F)N)C(=O)O
• PubChem CID: 342970
• Peso molecular: 157.09

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 Beta 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: Beta amino acids and derivatives
• Alternative Parents: Halogenated fatty acids Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta amino acid or derivatives - Halogenated fatty acid - Fatty acyl - Fatty acid - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Alkyl halide - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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

• Sensibilidad: Light sensitive
• Punto de fusión (°C): 185-190°
• Peso molecular: 157.090 g/mol
• XLogP3: -2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 157.035 Da
• Monoisotopic Mass: 157.035 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 133.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1