≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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 | CSC1=NC=C(C(=N1)NC2CCN(CC2)CC3=CC=CC=C3)C(=O)O |
|---|---|
| IUPAC Name | 4-[(1-benzylpiperidin-4-yl)amino]-2-methylsulfanylpyrimidine-5-carboxylic acid |
| InChIKey | LSJSMDZFIJDXRB-UHFFFAOYSA-N |
| INCHI | 1S/C18H22N4O2S/c1-25-18-19-11-15(17(23)24)16(21-18)20-14-7-9-22(10-8-14)12-13-5-3-2-4-6-13/h2-6,11,14H,7-10,12H2,1H3,(H,23,24)(H,19,20,21) |
| Isomeric SMILES | CSC1=NC=C(C(=N1)NC2CCN(CC2)CC3=CC=CC=C3)C(=O)O |
| Alternate CAS | 1033194-54-5 |
| PubChem CID | 45926078 |
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 | Piperidines |
| Subclass | Benzylpiperidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-benzylpiperidines |
| Alternative Parents | Pyrimidinecarboxylic acids Phenylmethylamines Benzylamines Alkylarylthioethers Aminopyrimidines and derivatives Aralkylamines Secondary alkylarylamines Imidolactams Vinylogous amides Heteroaromatic compounds Trialkylamines Amino acids Carboxylic acids Azacyclic compounds Sulfenyl compounds Hydrocarbon derivatives Organooxygen compounds Organic oxides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | N-benzylpiperidine - Pyrimidine-5-carboxylic acid - Pyrimidine-5-carboxylic acid or derivatives - Aryl thioether - Benzylamine - Phenylmethylamine - Aminopyrimidine - Aralkylamine - Alkylarylthioether - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - Vinylogous amide - Tertiary amine - Amino acid or derivatives - Tertiary aliphatic amine - Amino acid - Secondary amine - Sulfenyl compound - Azacycle - Thioether - Carboxylic acid derivative - Carboxylic acid - Amine - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. |
| External Descriptors | Not available |
| Molecular Weight | 358.500 g/mol |
|---|---|
| XLogP3 | 1.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 6 |
| Exact Mass | 358.146 Da |
| Monoisotopic Mass | 358.146 Da |
| Topological Polar Surface Area | 104.000 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 425.000 |
| 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 |
