INF 39 - ≥98% , CAS No.866028-26-4

CAS: 866028-26-4 Cat. No.: I287944 Molecular Weight: 224.68

GRADE & PURITY ≥98%

Synonyms

Ethyl 2-(2-chlorobenzyl)acrylate | Chloro-α-methylene-benzenepropanoic acid ethyl ester

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Ethyl 2-(2-chlorobenzyl)acrylate | Chloro-α-methylene-benzenepropanoic acid ethyl ester

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Irreversible NLRP3 inhibitor (exhibits 52% inhibition of NLRP3 ATPase at 100 μM). Inhibits IL-1β release, caspase activation and pyroptosis in THP-1 cells. Reduces inflammation in a rat colitis model. Exhibits low cytotoxicity.

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.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504771955
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771955
• Canonical Smiles: CCOC(=O)C(=C)CC1=CC=CC=C1Cl
• IUPAC Name: ethyl 2-[(2-chlorophenyl)methyl]prop-2-enoate
• InChIKey: VTAOWWAFBSFWSG-UHFFFAOYSA-N
• INCHI: 1S/C12H13ClO2/c1-3-15-12(14)9(2)8-10-6-4-5-7-11(10)13/h4-7H,2-3,8H2,1H3
• Isomeric SMILES: CCOC(=O)C(=C)CC1=CC=CC=C1Cl
• Molecular Weight: 224.68
• Reaxy-Rn: 14461718
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14461718&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Fatty acid esters Aryl chlorides Enoate esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Fatty acid ester - Aryl chloride - Aryl halide - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organochloride - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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(Human)

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CASP1 Tchem Caspase-1 (6235 Activities)

Discover Target: CASP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

THP-1 (11052 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HEK293 (82097 Activities)

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Liver (3974 Activities)

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Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

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Duodenum (1 Activities)

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Jejunum (38 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO (supplied pre-dissolved in DMSO, 10(mg/mL))
• Molecular Weight: 224.680 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 224.06 Da
• Monoisotopic Mass: 224.06 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 238.000
• 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