potassium 2-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]acetate - ≥95% , CAS No.1011414-21-3

CAS: 1011414-21-3 Cat. No.: P977955 Peso molecular: 282.260

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: C1=CC=C2C(=C1)N=C(N2CC(=O)[O-])C(F)(F)F.[K+]
• IUPAC Name: potassium;2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
• InChIKey: SDAWIKJGCFQHQO-UHFFFAOYSA-M
• INCHI: 1S/C10H7F3N2O2.K/c11-10(12,13)9-14-6-3-1-2-4-7(6)15(9)5-8(16)17;/h1-4H,5H2,(H,16,17);/q;+1/p-1
• Peso molecular: 282.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Benzimidazoles Benzenoids N-substituted imidazoles Heteroaromatic compounds Carboxylic acid salts Azacyclic compounds Carboxylic acids Organic metal halides Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organic potassium salts Carbonyl compounds Organic zwitterions Organofluorides Organonitrogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzimidazole - N-substituted imidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Carboxylic acid salt - Organic metal halide - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic alkali metal salt - Organoheterocyclic compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Alkyl halide - Organic oxide - Carbonyl group - Organooxygen compound - Organic zwitterion - Organic oxygen compound - Organic salt - Alkyl fluoride - Organic potassium salt - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: 282.260 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 282.002 Da
• Monoisotopic Mass: 282.002 Da
• Topological Polar Surface Area: 58.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 314.000
• 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

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