potassium 2-[2-(4-chlorophenoxymethyl)-1H-1,3-benzodiazol-1-yl]acetate , CAS No.1011405-15-4

CAS: 1011405-15-4 Cat. No.: P946646 Molecular Weight: 354.830

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)N=C(N2CC(=O)[O-])COC3=CC=C(C=C3)Cl.[K+]
• IUPAC Name: potassium;2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetate
• InChIKey: VAWMKZLZPGTMND-UHFFFAOYSA-M
• INCHI: 1S/C16H13ClN2O3.K/c17-11-5-7-12(8-6-11)22-10-15-18-13-3-1-2-4-14(13)19(15)9-16(20)21;/h1-8H,9-10H2,(H,20,21);/q;+1/p-1
• Molecular Weight: 354.830

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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 Phenoxy compounds Phenol ethers Alkyl aryl ethers Chlorobenzenes Aryl chlorides N-substituted imidazoles Heteroaromatic compounds Carboxylic acid salts Azacyclic compounds Carboxylic acids Organic metal halides Monocarboxylic acids and derivatives Organochlorides Organic potassium salts Carbonyl compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzimidazole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Carboxylic acid salt - Organic metal halide - Azacycle - Organic alkali metal salt - Carboxylic acid - Organoheterocyclic compound - Ether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic potassium salt - Carbonyl group - Organic salt - Organic zwitterion - Organic oxygen compound - Organooxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 354.830 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 354.017 Da
• Monoisotopic Mass: 354.017 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 394.000
• 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