Sodium 1H-indol-2-ylacetate - ≥97% , CAS No.172513-77-8

CAS: 172513-77-8 Cat. No.: S986738 Molecular Weight: 197.17 PubChem CID: 44119690

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=C(N2)CC(=O)[O-].[Na+]
• IUPAC Name: sodium;2-(1H-indol-2-yl)acetate
• InChIKey: BEPSIKQQPOTABL-UHFFFAOYSA-M
• INCHI: 1S/C10H9NO2.Na/c12-10(13)6-8-5-7-3-1-2-4-9(7)11-8;/h1-5,11H,6H2,(H,12,13);/q;+1/p-1
• Isomeric SMILES: C1=CC=C2C(=C1)C=C(N2)CC(=O)[O-].[Na+]
• PubChem CID: 44119690
• Molecular Weight: 197.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolyl carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolyl carboxylic acids and derivatives
• Alternative Parents: Indoles Substituted pyrroles Benzenoids Heteroaromatic compounds Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolyl carboxylic acid derivative - Indole - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Carboxylic acid salt - Azacycle - Organic alkali metal salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic salt - Organic sodium salt - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole 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: 197.170 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 197.045 Da
• Monoisotopic Mass: 197.045 Da
• Topological Polar Surface Area: 55.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 210.000
• 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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