AVAILABLE TO ORDER
GRADE & PURITY 10mM in DMSO
Synonyms
Ethyl 2-(2-chlorobenzyl)acrylate
Storage
Store at -80°C
Shipped In
Dry ice packs + Cold packs
 ·  off list, applied to all prices below.
Size
Status
Price
Qty
1ml
I426447-1ml
2

$164.90

$241.90
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Specifications

Synonyms
Ethyl 2-(2-chlorobenzyl)acrylate
Specifications & Purity
10mM in DMSO
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 -80°C
Shipped In
Dry ice packs + Cold packs
This product requires cold chain shipping. Ground and other economy services are not available.
Action Type
INHIBITOR
Names and Identifiers
Canonical SmilesCCOC(=O)C(=C)CC1=CC=CC=C1Cl
IUPAC Nameethyl 2-[(2-chlorophenyl)methyl]prop-2-enoate
InChIKeyVTAOWWAFBSFWSG-UHFFFAOYSA-N
INCHI1S/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=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassHalobenzenes
Intermediate Tree Nodes Not available
Direct ParentChlorobenzenes
Alternative Parents Fatty acid esters  Aryl chlorides  Enoate esters  Monocarboxylic acids and derivatives  Organochlorides  Organic oxides  Hydrocarbon derivatives  Carbonyl compounds  
Molecular FrameworkAromatic 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
DescriptionThis 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
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
ALB Tchem Serum albumin (2651 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CASP1 Tchem Caspase-1 (6235 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
THP-1 (11052 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK293 (82097 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Liver (3974 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Duodenum (1 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Jejunum (38 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
Molecular Weight224.680 g/mol
XLogP33.600
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass224.06 Da
Monoisotopic Mass224.06 Da
Topological Polar Surface Area26.300 Ų
Heavy Atom Count15
Formal Charge0
Complexity238.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Solution Calculators
Reviews

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