Dimethyl itaconate

CAT: 0013-GTR19168491-01Size: 1 ml x 10 mM (in DMSO)Dry Ice: NoHazardous: No

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CAT#:0013-GTR19168491-01Size:1 ml x 10 mM (in DMSO)

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Description

Dimethyl itaconate is a versatile chemical building block employed in medicinal chemistry research. It is specifically used in the synthesis of functionalized 2-isoxazolines, which are valuable scaffolds for fragment-based drug discovery. This reagent supports the development of novel compounds for both in vitro and in vivo pharmacological studies.

CAS Number

617-52-7

Product Name Alternative

Dimethyl itaconate

Field of Research

Immunology & Inflammation

Purity

≥98% (May vary between batches)

Solubility

10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (12.65 mM) ; DMSO:25 mg/mL (158.08 mM)

Smiles

COC (=O) CC (=C) C (=O) OC

Molecular Formula

C7H10O4

Molecular Weight

158.15

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Dimethyl itaconate

structure in first source

CAS Number	617-52-7
PubChem CID	69240
IUPAC Name	dimethyl 2-methylidenebutanedioate
Molecular Formula	C7H10O4
Molecular Weight	158.15
XLogP	0.5
Topological Polar Surface Area	52.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	11
Formal Charge	0
Complexity	183

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

CAS: 617-52-7

CID: 69240

Formula: C7H10O4

MW: 158.15

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	158.15
XLogP3	0.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	158.05790880
Monoisotopic Mass	158.05790880
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	183
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Related Products

Catalog	Name
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GTR19216373-01	Monoethyl itaconate
GTR19160079-01	4-Octyl itaconate
GTR19251479-01	4-Octyl itaconate
GTR19170528-01	4-Octyl itaconate
GTR19274517-01	4-Octyl itaconate-Bn-S-NH2
GTR19194674	Dimethyl terephthalate
GTR19203502-01	Chlorthal-dimethyl

Alternative Products

Catalog	Name
BUP19080	Dimethyl itaconate
HAA33827	Monomethyl Itaconate
MBS3616911-01	Itaconate-alkyne
sc-358369	Monoperfluorooctyl itaconate
sc-489747	Dibutyl Itaconate
T9511-01	Monoethyl itaconate

Dimethyl itaconate

Chemical Information

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