Sodium 2-(1H-imidazol-4-yl)acetate - ≥95% , CAS No.56368-58-2

CAS: 56368-58-2 Cat. No.: B301304 Molecular Weight: 148.1 EC Number: 624-722-6 PubChem CID: 23692664

GRADE & PURITY ≥95%

Synonyms

Imidazole-4-aceticacidsodiumsalt | sodium;2-(1H-imidazol-5-yl)acetate | 1H-Imidazole-4-acetic acid, monosodium salt | JDDRCOTZMQIPOQ-UHFFFAOYSA-M | sodium 4-imidazoleacetate | FT-0766877 | I4AA | AS-83101 | sodium 2-(1H-4-imidazolyl)acetate | Sodium 2-(1H

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Imidazole-4-aceticacidsodiumsalt | sodium;2-(1H-imidazol-5-yl)acetate | 1H-Imidazole-4-acetic acid, monosodium salt | JDDRCOTZMQIPOQ-UHFFFAOYSA-M | sodium 4-imidazoleacetate | FT-0766877 | I4AA | AS-83101 | sodium 2-(1H-4-imidazolyl)acetate | Sodium 2-(1H

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504769679
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769679
• Canonical Smiles: C1=C(NC=N1)CC(=O)[O-].[Na+]
• IUPAC Name: sodium;2-(1H-imidazol-5-yl)acetate
• InChIKey: JDDRCOTZMQIPOQ-UHFFFAOYSA-M
• INCHI: 1S/C5H6N2O2.Na/c8-5(9)1-4-2-6-3-7-4;/h2-3H,1H2,(H,6,7)(H,8,9);/q;+1/p-1
• Isomeric SMILES: C1=C(NC=N1)CC(=O)[O-].[Na+]
• PubChem CID: 23692664
• Molecular Weight: 148.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Imidazolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Imidazolyl carboxylic acids and derivatives
• Alternative Parents: Heteroaromatic compounds Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Imidazolyl carboxylic acid derivative - Heteroaromatic compound - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic alkali metal salt - Azacycle - Organic salt - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic sodium salt - Organic nitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole 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

Chemical and Physical Properties

• Molecular Weight: 148.100 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 148.025 Da
• Monoisotopic Mass: 148.025 Da
• Topological Polar Surface Area: 68.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 120.000
• 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