Alrestatin Sodium - ≥98% , CAS No.51876-97-2

CAS: 51876-97-2 Cat. No.: A1024772 PubChem CID: 23683779

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CC(=O)[O-].[Na+]
• IUPAC Name: sodium;2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate
• InChIKey: FKZUETPACPDEAD-UHFFFAOYSA-M
• INCHI: 1S/C14H9NO4.Na/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19;/h1-6H,7H2,(H,16,17);/q;+1/p-1
• Isomeric SMILES: C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CC(=O)[O-].[Na+]
• Alternate CAS: 51876-97-2
• PubChem CID: 23683779

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Naphthalenes Alpha amino acids and derivatives N-substituted carboxylic acid imides 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: Isoquinolone - Alpha-amino acid or derivatives - Naphthalene - Benzenoid - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Carboxylic acid salt - Carboxylic acid derivative - Azacycle - Organic alkali metal salt - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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: 277.210 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 277.035 Da
• Monoisotopic Mass: 277.035 Da
• Topological Polar Surface Area: 77.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 409.000
• 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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