4-Chloro-3-[(pyridin-2-ylmethyl)-amino]-benzoic acid , CAS No.878714-48-8

CAS: 878714-48-8 Cat. No.: C976161 Peso molecular: 262.690

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=NC(=C1)CNC2=C(C=CC(=C2)C(=O)O)Cl
• IUPAC Name: 4-chloro-3-(pyridin-2-ylmethylamino)benzoic acid
• InChIKey: SKPCOLSGCUJYJY-UHFFFAOYSA-N
• INCHI: 1S/C13H11ClN2O2/c14-11-5-4-9(13(17)18)7-12(11)16-8-10-3-1-2-6-15-10/h1-7,16H,8H2,(H,17,18)
• Peso molecular: 262.690

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: 4-halobenzoic acids Halobenzoic acids Benzoic acids Phenylalkylamines 2-pyridylmethylamines Aniline and substituted anilines Benzoyl derivatives Secondary alkylarylamines Chlorobenzenes Aryl chlorides Heteroaromatic compounds Amino acids Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organooxygen compounds Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzoic acid - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid - 2-pyridylmethylamine - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aralkylamine - Pyridine - Aryl chloride - Aryl halide - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Organoheterocyclic compound - Secondary amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Amine - Organohalogen compound - Organic oxide - Organic oxygen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic 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

Propiedades químicas y físicas

• Peso molecular: 262.690 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 262.051 Da
• Monoisotopic Mass: 262.051 Da
• Topological Polar Surface Area: 62.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 288.000
• 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