4-{[(1-methyl-1H-benzimidazol-2-yl)methyl]amino}benzoic acid - ≥95% , CAS No.328559-27-9

CAS: 328559-27-9 Cat. No.: M1042920 Peso molecular: 281.310

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: CN1C2=CC=CC=C2N=C1CNC3=CC=C(C=C3)C(=O)O
• IUPAC Name: 4-[(1-methylbenzimidazol-2-yl)methylamino]benzoic acid
• InChIKey: ZGCFJSLTGOSGBB-UHFFFAOYSA-N
• INCHI: 1S/C16H15N3O2/c1-19-14-5-3-2-4-13(14)18-15(19)10-17-12-8-6-11(7-9-12)16(20)21/h2-9,17H,10H2,1H3,(H,20,21)
• Peso molecular: 281.310

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: Benzimidazoles Benzoic acids Phenylalkylamines Aniline and substituted anilines Benzoyl derivatives Secondary alkylarylamines N-substituted imidazoles Heteroaromatic compounds Amino acids Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminobenzoic acid - Benzimidazole - Benzoic acid - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - Aralkylamine - Secondary aliphatic/aromatic amine - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Amino acid or derivatives - Amino acid - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Secondary amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic 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: 281.310 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 281.116 Da
• Monoisotopic Mass: 281.116 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 369.000
• 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