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Dimethyl itaconate

CAT: 0957-E1281-100mgSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0957-E1281-100mgSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
617-52-7
Target
NLRP3
Applications
Immunology & Inflammation
Smiles
COC (=O) CC (=C) C (=O) OC
Molecular Formula
C7H10O4
Additionnal Information
Dimethyl itaconate can reprogram neurotoxic to neuroprotective primary astrocytes through the regulation of LPS-induced Nod-like receptor protein 3 (NLRP3) inflammasome and nuclear factor 2/heme oxygenase-1 (NRF2/HO-1) pathways.
Storage Conditions
3 years -20°C powder

Chemical Information

Dimethyl itaconate

structure in first source

CAS Number617-52-7
PubChem CID69240
IUPAC Namedimethyl 2-methylidenebutanedioate
Molecular FormulaC7H10O4
Molecular Weight158.15
XLogP0.5
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count11
Formal Charge0
Complexity183
SMILES
COC(=O)CC(=C)C(=O)OC
InChI
InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h1,4H2,2-3H3
InChIKey
ZWWQRMFIZFPUAA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dimethyl itaconate
CAS: 617-52-7
CID: 69240
Formula: C7H10O4
MW: 158.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight158.15
XLogP30.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass158.05790880
Monoisotopic Mass158.05790880
Topological Polar Surface Area52.6 Ų
Heavy Atom Count11
Formal Charge0
Complexity183
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
BUP19080Dimethyl itaconate
HAA33827Monomethyl Itaconate
MBS3616911-01Itaconate-alkyne
sc-358369Monoperfluorooctyl itaconate
sc-489747Dibutyl Itaconate
T9511-01Monoethyl itaconate

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