NXY-059 - ≥99% , CAS No.168021-79-2

CAS: 168021-79-2 Cat. No.: N125000 Molecular Weight: 381.33

GRADE & PURITY ≥99%

Synonyms

CCG-268419 | Disodium,4-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]benzene-1,3-disulfonate | MFCD09833648 | Nxy 059 | 2-Benzimidazolebutyric acid, 5-(bis(2-chloroethyl)amino)-1-methyl- | ARL-16556 | AC-33143 | AS-16949 | DISODIUM 4-((TERT-BUTYLIMINO)MET

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

NXY 059 is a free radical trapping compound that displays potential neuroprotective properties.
A free radical trapping compound

Specifications

Synonyms

CCG-268419 | Disodium, 4-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]benzene-1, 3-disulfonate | MFCD09833648 | Nxy 059 | 2-Benzimidazolebutyric acid, 5-(bis(2-chloroethyl)amino)-1-methyl- | ARL-16556 | AC-33143 | AS-16949 | DISODIUM 4-((TERT-BUTYLIMINO)MET

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Free radical trapping agent. Reduces infarct size and preserves brain function in several animal models of acute ischemic stroke. Neuroprotectant.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 528766364
• Canonical Smiles: CC(C)(C)[N+](=CC1=C(C=C(C=C1)S(=O)(=O)[O-])S(=O)(=O)[O-])[O-].[Na+].[Na+]
• IUPAC Name: disodium;4-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]benzene-1,3-disulfonate
• InChIKey: XLZOVRYBVCMCGL-BPNVQINPSA-L
• INCHI: 1S/C11H15NO7S2.2Na/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19;;/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19);;/q;2*+1/p-2/b12-7-
• Isomeric SMILES: CC(C)(C)/[N+](=C/C1=C(C=C(C=C1)S(=O)(=O)[O-])S(=O)(=O)[O-])/[O-].[Na+].[Na+]
• Molecular Weight: 381.33
• Reaxy-Rn: 11120616
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11120616&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonic acids and derivatives
• Alternative Parents: Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Organosulfonic acids Shiff bases Nitrones Propargyl-type 1,3-dipolar organic compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Nitrone - Shiff base - Organic alkali metal salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene 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

Associated Targets(non-human)

Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Lipoxygenase (149 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 38.13, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 38.13, Max Conc. mM: 100
• Molecular Weight: 381.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 380.993 Da
• Monoisotopic Mass: 380.993 Da
• Topological Polar Surface Area: 160.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 578.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 3

XLogP3