2-((3-(tert-Butyl)phenyl)amino)benzoic acid - ≥95% , CAS No.17332-54-6

CAS: 17332-54-6 Cat. No.: P726135 Peso molecular: 269.34 PubChem CID: 11594207

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: CC(C)(C)C1=CC(=CC=C1)NC2=CC=CC=C2C(=O)O
• IUPAC Name: 2-(3-tert-butylanilino)benzoic acid
• InChIKey: DYNQTSWLMWSBIY-UHFFFAOYSA-N
• INCHI: 1S/C17H19NO2/c1-17(2,3)12-7-6-8-13(11-12)18-15-10-5-4-9-14(15)16(19)20/h4-11,18H,1-3H3,(H,19,20)
• Isómeros SMILES: CC(C)(C)C1=CC(=CC=C1)NC2=CC=CC=C2C(=O)O
• PubChem CID: 11594207
• Peso molecular: 269.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: Phenylpropanes Benzoic acids Benzoyl derivatives Aniline and substituted anilines Primary aromatic amines Vinylogous amides Amino acids Secondary amines Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - Benzoic acid - Phenylpropane - Benzoyl - Aniline or substituted anilines - Primary aromatic amine - Vinylogous amide - Amino acid or derivatives - Amino acid - Secondary amine - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 269.340 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 269.142 Da
• Monoisotopic Mass: 269.142 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 334.000
• 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