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AGI 1067 - 99%, high purity , Antioxidant, anti-inflammatory, antiplatelet, CAS No.216167-82-7, Antioxidant, anti-inflammatory, antiplatelet
Basic Description
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
Specifications & Purity
≥99%
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Mechanism of action
Antioxidant, anti-inflammatory, antiplatelet
Product Description
Information
AGI-1067 is a novel, phenolic, intra- and extracellular antioxidant that inhibits the expression of a number of proinflammatory genes involved in atherosclerosis.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
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
Description
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.
Product Properties
pKa
pKₐ: 4.27 (Predicted)
ALogP
10.9
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
504757864
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504757864
IUPAC Name
4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid
INCHI
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)
InChIKey
RKSMVPNZHBRNNS-UHFFFAOYSA-N
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
Isomeric 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
Molecular Weight
616.91
Reaxy-Rn
9239522
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9239522&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Insoluble in water;100 mg/mL(162.10 mM) in DMSO;50 mg/mL(81.05 mM) in ethanol
Refractive Index
n20D1.57 (Predicted)
Boil Point(°C)
659.5° C at 760 mmHg (Predicted)
Melt Point(°C)
139-142° C
Molecular Weight
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
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C2511384