≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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.
| Canonical Smiles | CC1=NN2C(=O)C=C(N=C2S1)CSCC(=O)O |
|---|---|
| IUPAC Name | 2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetic acid |
| InChIKey | JFTURNDBLBNHTE-UHFFFAOYSA-N |
| INCHI | 1S/C9H9N3O3S2/c1-5-11-12-7(13)2-6(10-9(12)17-5)3-16-4-8(14)15/h2H,3-4H2,1H3,(H,14,15) |
| Isomeric SMILES | CC1=NN2C(=O)C=C(N=C2S1)CSCC(=O)O |
| Alternate CAS | 946744-58-7 |
| PubChem CID | 17604702 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | Pyrimidones |
| Alternative Parents | Thiadiazoles Heteroaromatic compounds Lactams Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Pyrimidone - Azole - Thiadiazole - Heteroaromatic compound - Lactam - Azacycle - Dialkylthioether - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. 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 |
| Molecular Weight | 271.300 g/mol |
|---|---|
| XLogP3 | 0.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 4 |
| Exact Mass | 271.009 Da |
| Monoisotopic Mass | 271.009 Da |
| Topological Polar Surface Area | 133.000 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 470.000 |
| 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 |
![([(2-Methyl-5-oxo-5h-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]thio)acetic acid - ≥95% , CAS No.946744-58-7](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)