| Canonical Smiles | CC1=CN=C(C=C1)C(=O)O.O |
|---|---|
| IUPAC Name | 5-methylpyridine-2-carboxylic acid;hydrate |
| InChIKey | ZLVGPXMAZOSNRR-UHFFFAOYSA-N |
| INCHI | 1S/C7H7NO2.H2O/c1-5-2-3-6(7(9)10)8-4-5;/h2-4H,1H3,(H,9,10);1H2 |
| Isomeric SMILES | CC1=CN=C(C=C1)C(=O)O.O |
| Alternate CAS | 1588441-37-5 |
| PubChem CID | 71607344 |
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 | Pyridinecarboxylic acids - Pyridine-2-carboxylic acids |
| Direct Parent | 5-alkyl-2-carboxypyrimidines |
| Alternative Parents | Methylpyridines Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 5-alkyl-2-carboxypyrimidine - Methylpyridine - Heteroaromatic compound - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 5-alkyl-2-carboxypyrimidines. These are pyrimidine-2-carboxylic acids that carry an alkyl group at the 5-position of the pyridine ring. |
| External Descriptors | Not available |
| Molecular Weight | 155.150 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 155.058 Da |
| Monoisotopic Mass | 155.058 Da |
| Topological Polar Surface Area | 51.200 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 136.000 |
| 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 | 2 |
