≥97% 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 | C1=CC2=NC3=C(N2C=C1)C=C(C=C3[N+](=O)[O-])C(=O)O |
|---|---|
| IUPAC Name | 6-nitropyrido[1,2-a]benzimidazole-8-carboxylic acid |
| InChIKey | CLYUFUBUXPAUOF-UHFFFAOYSA-N |
| INCHI | 1S/C12H7N3O4/c16-12(17)7-5-8-11(9(6-7)15(18)19)13-10-3-1-2-4-14(8)10/h1-6H,(H,16,17) |
| Isomeric SMILES | C1=CC2=NC3=C(N2C=C1)C=C(C=C3[N+](=O)[O-])C(=O)O |
| PubChem CID | 17139402 |
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 | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrobenzoic acids and derivatives |
| Alternative Parents | Benzimidazoles Imidazo[1,2-a]pyridines Nitroaromatic compounds Pyridines and derivatives N-substituted imidazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic salts Organic zwitterions Organonitrogen compounds Organooxygen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Nitrobenzoate - Benzimidazole - Imidazo[1,2-a]pyridine - Nitroaromatic compound - N-substituted imidazole - Pyridine - Azole - Imidazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic salt - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic zwitterion - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms. |
| External Descriptors | Not available |
| Molecular Weight | 257.200 g/mol |
|---|---|
| XLogP3 | 2.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 257.044 Da |
| Monoisotopic Mass | 257.044 Da |
| Topological Polar Surface Area | 100.000 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 397.000 |
| 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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