4-Octyl Itaconate - Moligand™, ≥98% , CAS No.3133-16-2

CAS: 3133-16-2 Cat. No.: O303413 분자식: C₁₃H₂₂O₄ 분자량: 242.31 EC 번호: 886-904-3

GRADE & PURITY Moligand™, ≥98%

Synonyms

β-Monooctyl itaconate | 3-[(Octan-4-yloxy)carbonyl]but-3-enoate | 4-Octyl methylenesuccinate | n-Octyl 3-carboxy-3-butenoate | 2-Methylene-4-(octyloxy)-4-oxobutanoic Acid

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

개요

4-Octyl Itaconate is a cell-permeable Itaconate derivative. Itaconate is an anti-inflammatory metabolite that activates Nrf2 via alkylation of KEAP1

Specifications

동의어

β-Monooctyl itaconate | 3-[(Octan-4-yloxy)carbonyl]but-3-enoate | 4-Octyl methylenesuccinate | n-Octyl 3-carboxy-3-butenoate | 2-Methylene-4-(octyloxy)-4-oxobutanoic Acid

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

Activates Nrf2. Inhibits LPS-induced increases in IL-1β mRNA, HIF-1α and IL-10 in macrophages. Decreases cytokine production in response to LPS in mice and prolongs survival. Cell permeable.

보관 조건

Protected from light,Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

순수함

≥98%

이름과 식별자

Pubchem Sid

504767600

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504767600

정식 스마일

CCCCCCCCOC(=O)CC(=C)C(=O)O

IUPAC Name

2-methylidene-4-octoxy-4-oxobutanoic acid

InChIKey

KBASUIDPDITQHT-UHFFFAOYSA-N

INCHI

1S/C13H22O4/c1-3-4-5-6-7-8-9-17-12(14)10-11(2)13(15)16/h2-10H2,1H3,(H,15,16)

이성체 SMILES

CCCCCCCCOC(=O)CC(=C)C(=O)O

분자량

242.31

Reaxy-Rn

2103192

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2103192&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Branched fatty acids Unsaturated fatty acids Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Branched fatty acid - Unsaturated fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO: 2 mg/mL, clear
• 감도: light sensitive；heat sensitive
• 녹는점(°C): 60 °C
• 분자량: 242.310 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 11
• Exact Mass: 242.152 Da
• Monoisotopic Mass: 242.152 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 258.000
• 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