3-[(2,4-Difluorophenyl)formamido]propanoic acid - ≥95% , CAS No.949444-66-0

CAS: 949444-66-0 Cat. No.: D962484 Peso molecular: 229.180

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: C1=CC(=C(C=C1F)F)C(=O)NCCC(=O)O
• IUPAC Name: 3-[(2,4-difluorobenzoyl)amino]propanoic acid
• InChIKey: SSYWEPJEANUKJE-UHFFFAOYSA-N
• INCHI: 1S/C10H9F2NO3/c11-6-1-2-7(8(12)5-6)10(16)13-4-3-9(14)15/h1-2,5H,3-4H2,(H,13,16)(H,14,15)
• Peso molecular: 229.180

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: 4-halobenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous halides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Monocyclic benzene moiety - Benzenoid - Aryl halide - Vinylogous halide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic 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

• Peso molecular: 229.180 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 229.055 Da
• Monoisotopic Mass: 229.055 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 273.000
• 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