≥98% 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.
| Canonical Smiles | CN1C(=C(C(=O)N(C1=O)C)Br)C(=O)O |
|---|---|
| IUPAC Name | 5-bromo-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxylic acid |
| InChIKey | YLHNSMAGWZXPOQ-UHFFFAOYSA-N |
| INCHI | 1S/C7H7BrN2O4/c1-9-4(6(12)13)3(8)5(11)10(2)7(9)14/h1-2H3,(H,12,13) |
| Isomeric SMILES | CN1C(=C(C(=O)N(C1=O)C)Br)C(=O)O |
| Alternate CAS | 4623-25-0 |
| PubChem CID | 40418405 |
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 Halopyrimidines Pyrimidones Aryl bromides Vinylogous halides Vinylogous amides Heteroaromatic compounds Lactams Ureas Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Organobromides Organonitrogen compounds Organooxygen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Hydropyrimidine carboxylic acid derivative - Pyrimidine-6-carboxylic acid - Halopyrimidine - Pyrimidone - Aryl bromide - Aryl halide - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Urea - Lactam - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen 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 |
| Molecular Weight | 263.050 g/mol |
|---|---|
| XLogP3 | 0.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 261.959 Da |
| Monoisotopic Mass | 261.959 Da |
| Topological Polar Surface Area | 77.900 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 363.000 |
| 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 |
