Potassium aminosalicylate , Dihydrofolate reductase inhibitor, CAS No.133-09-5, Dihydrofolate reductase inhibitor

CAS: 133-09-5 Cat. No.: P671163 Peso molecular: 191.23 Número EC: 205-090-7 PubChem CID: 23690428

Synonyms

Potassium 4-aminosalicylate | Q27268591 | Aminosalicylate potassium [USP] | EINECS 205-090-7 | CHEMBL1200584 | Aminosalicylate Potassium | Aminosalicylate potassium (USP) | potassium;4-amino-2-hydroxybenzoate | POTASSIUM AMINOSALICYLATE [ORANGE BOOK] | p-

Storage

Room temperature

Specifications

Sinónimos

Potassium 4-aminosalicylate | Q27268591 | Aminosalicylate potassium [USP] | EINECS 205-090-7 | CHEMBL1200584 | Aminosalicylate Potassium | Aminosalicylate potassium (USP) | potassium;4-amino-2-hydroxybenzoate | POTASSIUM AMINOSALICYLATE [ORANGE BOOK] | p-

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Mecanismo de acción

Dihydrofolate reductase inhibitor

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1N)O)C(=O)[O-].[K+]
• IUPAC Name: potassium;4-amino-2-hydroxybenzoate
• InChIKey: PRZJIMSXCLZGLT-UHFFFAOYSA-M
• INCHI: 1S/C7H7NO3.K/c8-4-1-2-5(7(10)11)6(9)3-4;/h1-3,9H,8H2,(H,10,11);/q;+1/p-1
• Isómeros SMILES: C1=CC(=C(C=C1N)O)C(=O)[O-].[K+]
• PubChem CID: 23690428
• Peso molecular: 191.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Aminosalicylic acids and derivatives
              • Level8 Aminosalicylic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives - Aminosalicylic acids and derivatives
• Direct Parent: Aminosalicylic acids
• Alternative Parents: 4-aminosalicylic acids Salicylic acids Aminobenzoic acids Benzoic acids m-Aminophenols Aniline and substituted anilines Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Amino acids Carboxylic acid salts Carboxylic acids Hydrocarbon derivatives Organic oxides Organic potassium salts Organic zwitterions Organooxygen compounds Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-aminosalicylic acid - Aminosalicylic acid - Salicylic acid - Aminobenzoic acid or derivatives - Aminobenzoic acid - Benzoic acid - M-aminophenol - Aniline or substituted anilines - Aminophenol - Benzoyl - Phenol - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Vinylogous acid - Amino acid - Carboxylic acid salt - Amino acid or derivatives - Carboxylic acid derivative - Organic alkali metal salt - Carboxylic acid - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Organic zwitterion - Organic salt - Organic potassium salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminosalicylic acids. These are salicylic acids carrying an amino group on the benzene ring.
• 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: 191.230 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 190.998 Da
• Monoisotopic Mass: 190.998 Da
• Topological Polar Surface Area: 86.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 165.000
• 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: 2

XLogP3