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analytical standard Analytical standard for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads 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 16 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CN1C(=CN=C1COC(=O)N)[N+](=O)[O-] |
|---|---|
| IUPAC Name | (1-methyl-5-nitroimidazol-2-yl)methyl carbamate |
| InChIKey | PQFRTXSWDXZRRS-UHFFFAOYSA-N |
| INCHI | 1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11) |
| Isomeric SMILES | CN1C(=CN=C1COC(=O)N)[N+](=O)[O-] |
| PubChem CID | 5094 |
| Molecular Weight | 200.15 |
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 | Azoles |
| Subclass | Imidazoles |
| Intermediate Tree Nodes | Substituted imidazoles |
| Direct Parent | Nitroimidazoles |
| Alternative Parents | Nitroaromatic compounds 1,2,5-trisubstituted imidazoles N-substituted imidazoles Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 1,2,5-trisubstituted-imidazole - Nitroaromatic compound - Nitroimidazole - Trisubstituted imidazole - N-substituted imidazole - Carbamic acid ester - Heteroaromatic compound - C-nitro compound - Carbonic acid derivative - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Azacycle - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitroimidazoles. These are compounds containing an imidazole ring which bears a nitro group. |
| External Descriptors | Not available |
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| Melt Point(°C) | 168-169°C |
|---|---|
| Molecular Weight | 200.150 g/mol |
| XLogP3 | -0.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 200.055 Da |
| Monoisotopic Mass | 200.055 Da |
| Topological Polar Surface Area | 116.000 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 240.000 |
| 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 |
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| 14. Liu Yuan, Liu Jiang, Tang Hui, Liu Jie, Xu Bingbin, Yu Feng, Li Yingchun. (2014) Fabrication of highly sensitive and selective electrochemical sensor by using optimized molecularly imprinted polymers on multi-walled carbon nanotubes for metronidazole measurement. SENSORS AND ACTUATORS B-CHEMICAL, [PMID:] [10.1016/j.snb.2014.10.019] |
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