≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Protected from light,Argon charged Ships Wet ice 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=NC(=C(C(=O)N1)[N+](=O)[O-])O |
|---|---|
| IUPAC Name | 4-hydroxy-2-methyl-5-nitro-1H-pyrimidin-6-one |
| InChIKey | MRYKPLCGITXZRW-UHFFFAOYSA-N |
| INCHI | 1S/C5H5N3O4/c1-2-6-4(9)3(8(11)12)5(10)7-2/h1H3,(H2,6,7,9,10) |
| Isomeric SMILES | CC1=NC(=C(C(=O)N1)[N+](=O)[O-])O |
| Alternate CAS | 53925-27-2 |
| NSC Number | 74447 |
| Molecular Weight | 171.11 |
| Reaxy-Rn | 29873192 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29873192&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 →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic 1,3-dipolar compounds |
| Class | Allyl-type 1,3-dipolar organic compounds |
| Subclass | Organic nitro compounds |
| Intermediate Tree Nodes | C-nitro compounds |
| Direct Parent | Nitroaromatic compounds |
| Alternative Parents | Pyrimidones Hydroxypyrimidines Hydropyrimidines Vinylogous acids Heteroaromatic compounds Lactams Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Nitroaromatic compound - Pyrimidone - Hydroxypyrimidine - Hydropyrimidine - Pyrimidine - Vinylogous acid - Heteroaromatic compound - Lactam - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic zwitterion - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group. |
| External Descriptors | Not available |
| Molecular Weight | 171.110 g/mol |
|---|---|
| XLogP3 | -0.300 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 0 |
| Exact Mass | 171.028 Da |
| Monoisotopic Mass | 171.028 Da |
| Topological Polar Surface Area | 108.000 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 311.000 |
| 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 |
A2619600