Moligand™,≥97% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads 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.
J14 is a reversible sulfiredoxin inhibitor with an IC50 of 8.1 μM. J14 induces oxidative stress (intracellular ROS accumulation) by inhibiting sulfiredoxin, leading to cytotoxicity and cancer cell death.
| Canonical Smiles | C1CN(CCN1C2=CC=CC=C2Cl)C3=NC(=NC(=C3)C4=CC=CC=C4)SCC5=CC=C(C=C5)C(=O)O |
|---|---|
| IUPAC Name | 4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoic acid |
| InChIKey | RSHUJZXWKLIBRE-UHFFFAOYSA-N |
| INCHI | 1S/C28H25ClN4O2S/c29-23-8-4-5-9-25(23)32-14-16-33(17-15-32)26-18-24(21-6-2-1-3-7-21)30-28(31-26)36-19-20-10-12-22(13-11-20)27(34)35/h1-13,18H,14-17,19H2,(H,34,35) |
| Isomeric SMILES | C1CN(CCN1C2=CC=CC=C2Cl)C3=NC(=NC(=C3)C4=CC=CC=C4)SCC5=CC=C(C=C5)C(=O)O |
| Molecular Weight | 517.04 |
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 | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrimidines and pyrimidine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrimidines |
| Alternative Parents | Phenylpiperazines N-arylpiperazines Benzoic acids Aniline and substituted anilines Dialkylarylamines Benzoyl derivatives Alkylarylthioethers Aminopyrimidines and derivatives Chlorobenzenes Imidolactams Aryl chlorides Heteroaromatic compounds Amino acids Sulfenyl compounds Azacyclic compounds Carboxylic acids Organic oxides Hydrocarbon derivatives Organooxygen compounds Organochlorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpiperazine - 4-phenylpyrimidine - N-arylpiperazine - Benzoic acid or derivatives - Benzoic acid - Aryl thioether - Benzoyl - Dialkylarylamine - Aniline or substituted anilines - Aminopyrimidine - Alkylarylthioether - Chlorobenzene - Halobenzene - Imidolactam - Benzenoid - 1,4-diazinane - Monocyclic benzene moiety - Piperazine - Aryl halide - Aryl chloride - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Tertiary amine - Carboxylic acid derivative - Thioether - Carboxylic acid - Sulfenyl compound - Azacycle - Hydrocarbon derivative - Organohalogen compound - Organochloride - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
| External Descriptors | Not available |
| Solubility | DMSO : ≥ 125 mg/mL (241.76 mM) |
|---|---|
| Molecular Weight | 517.000 g/mol |
| XLogP3 | 6.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 7 |
| Exact Mass | 516.139 Da |
| Monoisotopic Mass | 516.139 Da |
| Topological Polar Surface Area | 94.900 Ų |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Complexity | 695.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
View Moligand™ grade guide →
