NXY-059 - ≥99% , CAS No.168021-79-2

CAS: 168021-79-2 Cat. No.: N125000 분자식: C₁₁H₁₃NNa₂O₇S₂ 분자량: 381.33

등급 & 순도 ≥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

개요

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

사양

동의어

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

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥99%

이름과 식별자

Pubchem Sid

528766364

정식 스마일

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-;;

이성체 SMILES

CC(C)(C)/[N+](=C/C1=C(C=C(C=C1)S(=O)(=O)[O-])S(=O)(=O)[O-])/[O-].[Na+].[Na+]

분자량

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
    • 분류 Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(비인간)

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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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작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:water, Max Conc. mg/mL: 38.13, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 38.13, Max Conc. mM: 100
• 분자량: 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