AGI 1067 - 10mM in DMSO , Antioxidant, anti-inflammatory, antiplatelet, CAS No.216167-82-7, Antioxidant, anti-inflammatory, antiplatelet

CAS: 216167-82-7 Cat. No.: A422601 Summenformel: C₃₅H₅₂O₅S₂ Molekulargewicht: 616.91

GRADE & PURITY 10mM in DMSO

Synonyms

EX-A5058 | Succinobucol (USAN) | BS-16625 | EN300-82277 | Probucol Monosuccinate | BDBM50117525 | Q27095589 | SUCCINOBUCOL [USAN] | SuccinobucolAGI 1067) | 4-(2,6-di-tert-butyl-4-((2-((3,5-di-tert-butyl-4-hydroxyphenyl)thio)propan-2-yl)thio)phenoxy)-4-oxo

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

Information

AGI-1067 is a novel, phenolic, intra- and extracellular antioxidant that inhibits the expression of a number of proinflammatory genes involved in atherosclerosis.

Specifications

Synonyme

EX-A5058 | Succinobucol (USAN) | BS-16625 | EN300-82277 | Probucol Monosuccinate | BDBM50117525 | Q27095589 | SUCCINOBUCOL [USAN] | SuccinobucolAGI 1067) | 4-(2,6-di-tert-butyl-4-((2-((3,5-di-tert-butyl-4-hydroxyphenyl)thio)propan-2-yl)thio)phenoxy)-4-oxo

Spezifikationen & Reinheit

10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Mechanismus der Wirkung

Antioxidant, anti-inflammatory, antiplatelet

Produkteigenschaften

• pKa: pKₐ: 4.27 (Predicted)
• ALogP: 10.9

Namen und Kennungen

• Pubchem Sid: 528763055
• Kanonisches Lächeln: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)OC(=O)CCC(=O)O)C(C)(C)C
• IUPAC Name: 4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid
• InChIKey: RKSMVPNZHBRNNS-UHFFFAOYSA-N
• INCHI: 1S/C35H52O5S2/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)41-35(13,14)42-22-19-25(33(7,8)9)30(26(20-22)34(10,11)12)40-28(38)16-15-27(36)37/h17-20,39H,15-16H2,1-14H3,(H,36,37)
• Isomere SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)OC(=O)CCC(=O)O)C(C)(C)C
• Molekulargewicht: 616.91
• Reaxy-Rn: 9239522
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9239522&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenylpropanes Thiophenol ethers Phenoxy compounds Phenols Fatty acid esters Dithioketals Alkylarylthioethers Dicarboxylic acids and derivatives Carboxylic acid esters Sulfenyl compounds Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Phenylpropane - Phenoxy compound - Aryl thioether - Thiophenol ether - Dithioketal - Fatty acid ester - Phenol - Alkylarylthioether - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty acyl - Thioacetal - Carboxylic acid ester - Thioether - Carboxylic acid - Sulfenyl compound - Carboxylic acid derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
• 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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Brechungsindex: n20D1.57 (Predicted)
• Siedepunkt (°C): 659.5° C at 760 mmHg (Predicted)
• Schmelzpunkt (°C): 139-142° C
• Molekulargewicht: 616.900 g/mol
• XLogP3: 10.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 13
• Exact Mass: 616.326 Da
• Monoisotopic Mass: 616.326 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 870.000
• 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: 1