N-Glucosylnicotinate
1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-carboxylic acid
Also Known As: N-Glucosylnicotinate|N-(beta-D-glucosyl)nicotinic acid|3-carboxy-1-beta-D-glucopyranosylpyridinium|1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-carboxylic acid
CAS: 25905-63-9
| Molecular Formula | C12H16NO7+ |
|---|---|
| Molecular Weight | 286.09268 g/mol |
| LogP | -1.7 |
| Topological Polar Surface Area | 131.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 286.09268 |
| Monoisotopic Mass | 286.09268 |
| Heavy Atoms | 20 |
| Complexity | 353.0 |
Chemical Identifiers
| CAS Number | 25905-63-9 |
|---|---|
| SMILES | C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O |
| InChIKey | CRXJVFIHZPTDKA-KAMPLNKDSA-O |
Product Overview
N-Glucosylnicotinate (CAS 25905-63-9), with molecular formula C12H16NO7+ and molecular weight 286.09268 g/mol. IUPAC: 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-carboxylic acid.
Safety Data Sheet (MSDS / SDS)
View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.
View MSDS →
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