sodium 1-benzyl-1H-imidazole-2-carboxylate - ≥95% , CAS No.1173026-41-9

CAS: 1173026-41-9 Cat. No.: S948685 Peso molecular: 224.19 PubChem CID: 42962354

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=C(C=C1)CN2C=CN=C2C(=O)[O-].[Na+]
• IUPAC Name: sodium;1-benzylimidazole-2-carboxylate
• InChIKey: XZVQBVVWLKRYCB-UHFFFAOYSA-M
• INCHI: 1S/C11H10N2O2.Na/c14-11(15)10-12-6-7-13(10)8-9-4-2-1-3-5-9;/h1-7H,8H2,(H,14,15);/q;+1/p-1
• Isómeros SMILES: C1=CC=C(C=C1)CN2C=CN=C2C(=O)[O-].[Na+]
• PubChem CID: 42962354
• Peso molecular: 224.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 N-substituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: N-substituted imidazoles
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Carboxylic acid salts Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Organic alkali metal salt - Azacycle - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organic salt - Organic sodium salt - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
• 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: 224.190 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 224.056 Da
• Monoisotopic Mass: 224.056 Da
• Topological Polar Surface Area: 58.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 232.000
• 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