analytical standard, ≥95% Analytical standard 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.
| Sonrisas canónicas | CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)O)OCC)C |
|---|---|
| IUPAC Name | 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)benzenesulfonic acid |
| InChIKey | DFABUTFBIDMPKZ-UHFFFAOYSA-N |
| INCHI | 1S/C17H20N4O5S/c1-4-6-12-14-15(21(3)20-12)17(22)19-16(18-14)11-9-10(27(23,24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H,18,19,22)(H,23,24,25) |
| Isómeros SMILES | CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)O)OCC)C |
| PubChem CID | 135565561 |
| Peso molecular | 392.43 |
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 | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Benzenesulfonic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzenesulfonic acids and derivatives |
| Alternative Parents | 1-sulfo,2-unsubstituted aromatic compounds Pyrazolopyrimidines Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Alkyl aryl ethers Pyrimidones Vinylogous amides Sulfonyls Pyrazoles Heteroaromatic compounds Organosulfonic acids Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzenesulfonate - 1-sulfo,2-unsubstituted aromatic compound - Pyrazolopyrimidine - Benzenesulfonyl group - Arylsulfonic acid or derivatives - Phenol ether - Phenoxy compound - Pyrimidone - Alkyl aryl ether - Pyrimidine - Heteroaromatic compound - Pyrazole - Vinylogous amide - Sulfonyl - Organosulfonic acid - Organic sulfonic acid or derivatives - Azole - Organosulfonic acid or derivatives - Ether - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. |
| External Descriptors | Not available |
| Peso molecular | 392.400 g/mol |
|---|---|
| XLogP3 | 1.300 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 6 |
| Exact Mass | 392.115 Da |
| Monoisotopic Mass | 392.115 Da |
| Topological Polar Surface Area | 131.000 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 692.000 |
| 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 Analytical standard grade guide →
