10mM in DMSO for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -80°C Ships Dry ice packs + Cold packs Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Information
MD2-IN-1 MD2-IN-1 is an inhibitor of Myeloid differentiation protein 2 (MD2) with a KD value of 189 μM.
Targets
MD2 189 μM(Kd)
| ALogP | 3.62 |
|---|---|
| hba_count | 6 |
| Rotatable Bond | 8 |
| Pubchem Sid | 528765432 |
|---|---|
| Canonical Smiles | COC1=C(C=C(C=C1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC)OC |
| IUPAC Name | (E)-1-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one |
| InChIKey | ZKYRYELHPFTZTI-SOFGYWHQSA-N |
| INCHI | 1S/C20H22O6/c1-22-16-9-7-14(12-17(16)23-2)15(21)8-6-13-10-18(24-3)20(26-5)19(11-13)25-4/h6-12H,1-5H3/b8-6+ |
| Isomeric SMILES | COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC(=C(C(=C2)OC)OC)OC)OC |
| Molecular Weight | 358.39 |
| Reaxy-Rn | 18865744 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18865744&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Linear 1,3-diarylpropanoids |
| Subclass | Chalcones and dihydrochalcones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Retrochalcones |
| Alternative Parents | Cinnamic acids and derivatives Dimethoxybenzenes Styrenes Phenoxy compounds Benzoyl derivatives Aryl ketones Anisoles Alkyl aryl ethers Enones Acryloyl compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Retrochalcone - Cinnamic acid or derivatives - Dimethoxybenzene - O-dimethoxybenzene - Anisole - Benzoyl - Phenoxy compound - Phenol ether - Styrene - Aryl ketone - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Enone - Alpha,beta-unsaturated ketone - Acryloyl-group - Ketone - Ether - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions. |
| External Descriptors | Not available |
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Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 I2409214 | Certificate of Analysis | Jul 03, 2026 | M420630 |
| DMSO(mg / mL) Max Solubility | 72 |
|---|---|
| DMSO(mM) Max Solubility | 200.89846256871 |
| Water(mg / mL) Max Solubility | ＜1 |
| Molecular Weight | 358.400 g/mol |
| XLogP3 | 3.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 8 |
| Exact Mass | 358.142 Da |
| Monoisotopic Mass | 358.142 Da |
| Topological Polar Surface Area | 63.200 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 451.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
