≥97% 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 | C1=C(NC(=S)NC1=O)C(=O)O |
|---|---|
| IUPAC Name | 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid |
| InChIKey | ISOQUWRYYNKKGX-UHFFFAOYSA-N |
| INCHI | 1S/C5H4N2O3S/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) |
| Isomeric SMILES | C1=C(NC(=S)NC1=O)C(=O)O |
| Alternate CAS | 6953-78-2 |
| PubChem CID | 2724199 |
| NSC Number | 39961 |
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 | Pyrimidinecarboxylic acids and derivatives |
| Direct Parent | Pyrimidinecarboxylic acids |
| Alternative Parents | Hydropyrimidine carboxylic acids and derivatives Pyrimidones Pyrimidinethiones 2-Thiopyrimidines Vinylogous amides Heteroaromatic compounds Thioureas Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Hydropyrimidine carboxylic acid derivative - Pyrimidine-6-carboxylic acid - 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Pyrimidone - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Lactam - Thiourea - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring. |
| External Descriptors | Not available |
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| Molecular Weight | 172.160 g/mol |
|---|---|
| XLogP3 | -0.600 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 171.994 Da |
| Monoisotopic Mass | 171.994 Da |
| Topological Polar Surface Area | 111.000 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 271.000 |
| 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 |
