Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™, ≥97% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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.
| ALogP | 7.7 |
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| Pubchem Sid | 488201438 |
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| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488201438 |
| Canonical Smiles | CCCCCCOC(C)C1=CC=CC(=C1OC)C2=CSC(=N2)NC(=O)C3=CC(=C(C(=C3)Cl)C=C(C)C(=O)O)Cl |
| IUPAC Name | (E)-3-[2,6-dichloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid |
| InChIKey | NOZIJMHMKORZBA-KJCUYJGMSA-N |
| INCHI | 1S/C29H32Cl2N2O5S/c1-5-6-7-8-12-38-18(3)20-10-9-11-21(26(20)37-4)25-16-39-29(32-25)33-27(34)19-14-23(30)22(24(31)15-19)13-17(2)28(35)36/h9-11,13-16,18H,5-8,12H2,1-4H3,(H,35,36)(H,32,33,34)/b17-13+/t18-/m0/s1 |
| Isomeric SMILES | CCCCCCO[C@@H](C)C1=CC=CC(=C1OC)C2=CSC(=N2)NC(=O)C3=CC(=C(C(=C3)Cl)/C=C(\C)/C(=O)O)Cl |
| Molecular Weight | 591.54 |
| Reaxy-Rn | 48564429 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=48564429&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 | Cinnamic acids and derivatives |
| Subclass | Cinnamic acids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cinnamic acids |
| Alternative Parents | 3-halobenzoic acids and derivatives Benzamides Benzylethers Phenoxy compounds Anisoles Methoxybenzenes Dichlorobenzenes Benzoyl derivatives 2,4-disubstituted thiazoles Alkyl aryl ethers Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Monocarboxylic acids and derivatives Azacyclic compounds Dialkyl ethers Carboxylic acids Hydrocarbon derivatives Organochlorides Organic oxides Organonitrogen compounds Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Cinnamic acid - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzylether - Anisole - Phenoxy compound - Benzoyl - 1,3-dichlorobenzene - Phenol ether - Methoxybenzene - Halobenzene - Alkyl aryl ether - 2,4-disubstituted 1,3-thiazole - Chlorobenzene - Aryl chloride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Thiazole - Heteroaromatic compound - Azole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Carboxylic acid - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organochloride - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. |
| 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 |
|---|---|---|---|
| Certificate of Analysis | Jul 09, 2025 | L172045 | |
| Certificate of Analysis | Jul 09, 2025 | L172045 | |
| Certificate of Analysis | Jul 09, 2025 | L172045 | |
| Certificate of Analysis | Jul 09, 2025 | L172045 | |
| Certificate of Analysis | Jul 09, 2025 | L172045 | |
| Certificate of Analysis | Jun 21, 2022 | L172045 |
| Molecular Weight | 591.500 g/mol |
|---|---|
| XLogP3 | 7.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 13 |
| Exact Mass | 590.141 Da |
| Monoisotopic Mass | 590.141 Da |
| Topological Polar Surface Area | 126.000 Ų |
| Heavy Atom Count | 39 |
| Formal Charge | 0 |
| Complexity | 821.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 |
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
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