Determine the necessary mass, volume, or concentration for preparing a solution.
≥98%(HPLC) 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.
| Pubchem Sid | 504773223 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504773223 |
| Canonical Smiles | CC(C(=O)N)SC1=NC2=C(C=NN2C3=CC(=CC=C3)Cl)C(=O)N1 |
| IUPAC Name | 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]propanamide |
| InChIKey | NASYEGAVCTZSDO-UHFFFAOYSA-N |
| INCHI | 1S/C14H12ClN5O2S/c1-7(11(16)21)23-14-18-12-10(13(22)19-14)6-17-20(12)9-4-2-3-8(15)5-9/h2-7H,1H3,(H2,16,21)(H,18,19,22) |
| Isomeric SMILES | CC(C(=O)N)SC1=NC2=C(C=NN2C3=CC(=CC=C3)Cl)C(=O)N1 |
| WGK Germany | 3 |
| Molecular Weight | 349.8 |
| Reaxy-Rn | 29287659 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29287659&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 →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 | Oct 19, 2023 | H287038 | |
| Certificate of Analysis | Oct 19, 2023 | H287038 | |
| Certificate of Analysis | Oct 19, 2023 | H287038 | |
| Certificate of Analysis | Oct 19, 2023 | H287038 | |
| Certificate of Analysis | Oct 19, 2023 | H287038 | |
| Certificate of Analysis | Oct 19, 2023 | H287038 | |
| Certificate of Analysis | Oct 19, 2023 | H287038 | |
| Certificate of Analysis | Oct 19, 2023 | H287038 | |
| Certificate of Analysis | Oct 19, 2023 | H287038 | |
| Certificate of Analysis | Oct 19, 2023 | H287038 |
| Solubility | Solvent:DMSO, Max Conc. mg/mL: 17.49, Max Conc. mM: 50 |
|---|---|
| Molecular Weight | 349.800 g/mol |
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 349.04 Da |
| Monoisotopic Mass | 349.04 Da |
| Topological Polar Surface Area | 128.000 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 531.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |