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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 | CC(C)(C)OC(=O)NC1=NC=CC(=C1C(=O)O)Cl |
|---|---|
| IUPAC Name | 4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylic acid |
| InChIKey | PMEJHBACZUJEML-UHFFFAOYSA-N |
| INCHI | 1S/C11H13ClN2O4/c1-11(2,3)18-10(17)14-8-7(9(15)16)6(12)4-5-13-8/h4-5H,1-3H3,(H,15,16)(H,13,14,17) |
| Isomeric SMILES | CC(C)(C)OC(=O)NC1=NC=CC(=C1C(=O)O)Cl |
| WGK Germany | 3 |
| PubChem CID | 26076343 |
| Molecular Weight | 272.68 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyridines and derivatives |
| Subclass | Pyridinecarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyridinecarboxylic acids |
| Alternative Parents | 1-carboxy-2-haloaromatic compounds Imidolactams Aryl chlorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Carbamate esters Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyridine carboxylic acid - 1-carboxy-2-haloaromatic compound - Aryl chloride - Aryl halide - Imidolactam - Carbamic acid ester - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group. |
| External Descriptors | Not available |
| Molecular Weight | 272.680 g/mol |
|---|---|
| XLogP3 | 2.500 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 272.056 Da |
| Monoisotopic Mass | 272.056 Da |
| Topological Polar Surface Area | 88.500 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 329.000 |
| 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 |
