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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 | CC1=CC(=NC(=C1C#N)N)Cl |
|---|---|
| IUPAC Name | 2-amino-6-chloro-4-methylpyridine-3-carbonitrile |
| InChIKey | NWBGQBHPVHVALZ-UHFFFAOYSA-N |
| INCHI | 1S/C7H6ClN3/c1-4-2-6(8)11-7(10)5(4)3-9/h2H,1H3,(H2,10,11) |
| Isomeric SMILES | CC1=CC(=NC(=C1C#N)N)Cl |
| Alternate CAS | 52982-90-8 |
| PubChem CID | 5149878 |
| Molecular Weight | 167.6 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyridines and derivatives |
| Subclass | 3-pyridinecarbonitriles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 3-pyridinecarbonitriles |
| Alternative Parents | Methylpyridines Aminopyridines and derivatives 2-halopyridines Imidolactams Aryl chlorides Heteroaromatic compounds Nitriles Azacyclic compounds Primary amines Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 3-pyridinecarbonitrile - Aminopyridine - 2-halopyridine - Methylpyridine - Aryl chloride - Aryl halide - Imidolactam - Heteroaromatic compound - Azacycle - Carbonitrile - Nitrile - Amine - Organochloride - Organohalogen compound - Organonitrogen compound - Primary amine - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 3-pyridinecarbonitriles. These are organic compounds containing a pyridine ring substituted at the 3-position by a carbonitrile group. |
| External Descriptors | Not available |
| Molecular Weight | 167.590 g/mol |
|---|---|
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 167.025 Da |
| Monoisotopic Mass | 167.025 Da |
| Topological Polar Surface Area | 62.700 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 185.000 |
| 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 |