1. Primary Information
| English name: | Trigonelline hydrochloride |
| CAS No.: | 6138-41-6 |
| Molecular formula: | C7H8ClNO2 |
| Molecular weight: | 173.60 g/mol |
| SMILES: | C[N+]1=CC=CC(=C1)C(=O)O.[Cl-] |
| Structural class: | |
| Other identifiers: |
trigonelline trigonelline chloride trigonelline iodide trigonelline ion trigonelline tosylate |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Purchase | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 20mg | HPLC≥98% | 80 | Buy now | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
Coming soon
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-methylpyridin-1-ium-3-carboxylic acid;chloride
4.2 InChI
InChI=1S/C7H7NO2.ClH/c1-8-4-2-3-6(5-8)7(9)10;/h2-5H,1H3;1H
4.3 InChIKey
TZSYLWAXZMNUJB-UHFFFAOYSA-N
4.4 Canonical SMILES
C[N+]1=CC=CC(=C1)C(=O)O.[Cl-]
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
Coming soon
5.4 Infrared spectroscopy (IR)
Coming soon
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
Coming soon
-- No 3D model data available --
