(4-Chloro-phenyl)-(2-fluoro-phenylamino)-acetic acid - ≥97% , CAS No.725253-06-5

CAS: 725253-06-5 Cat. No.: C1256573 Peso molecular: 279.7 PubChem CID: 2757785

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: C1=CC=C(C(=C1)NC(C2=CC=C(C=C2)Cl)C(=O)O)F
• IUPAC Name: 2-(4-chlorophenyl)-2-(2-fluoroanilino)acetic acid
• InChIKey: SMBRZKRAJHJDHA-UHFFFAOYSA-N
• INCHI: 1S/C14H11ClFNO2/c15-10-7-5-9(6-8-10)13(14(18)19)17-12-4-2-1-3-11(12)16/h1-8,13,17H,(H,18,19)
• Isómeros SMILES: C1=CC=C(C(=C1)NC(C2=CC=C(C=C2)Cl)C(=O)O)F
• PubChem CID: 2757785
• Peso molecular: 279.7

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
            • Level7 Alpha amino acids

• 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 - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acids
• Alternative Parents: Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Fluorobenzenes Chlorobenzenes Aryl chlorides Aryl fluorides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid - Phenylalkylamine - Aniline or substituted anilines - Halobenzene - Aralkylamine - Fluorobenzene - Secondary aliphatic/aromatic amine - Chlorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Amino acid - Secondary amine - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• 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: 279.690 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 279.046 Da
• Monoisotopic Mass: 279.046 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 308.000
• 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