2-[(Carboxymethyl)(methyl)amino]benzoic acid - ≥95% , CAS No.21716-67-6

CAS: 21716-67-6 Cat. No.: C1067695 PubChem CID: 686895

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: CN(CC(=O)O)C1=CC=CC=C1C(=O)O
• IUPAC Name: 2-[carboxymethyl(methyl)amino]benzoic acid
• InChIKey: TWUUECRQSVEIFO-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO4/c1-11(6-9(12)13)8-5-3-2-4-7(8)10(14)15/h2-5H,6H2,1H3,(H,12,13)(H,14,15)
• Isómeros SMILES: CN(CC(=O)O)C1=CC=CC=C1C(=O)O
• CAS alternativo: 21716-67-6
• PubChem CID: 686895

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: Alpha amino acids Benzoic acids Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Dicarboxylic acids and derivatives Vinylogous amides Amino acids Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid - Alpha-amino acid or derivatives - Aminobenzoic acid - Benzoic acid - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Dicarboxylic acid or derivatives - Vinylogous amide - Tertiary amine - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Amine - Organooxygen 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

Propiedades químicas y físicas

• Peso molecular: 209.200 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 209.069 Da
• Monoisotopic Mass: 209.069 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 254.000
• 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