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Trigonelline Hydrochloride
CAS: 6138-41-6 | C7H8ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6138-41-6
Molecular Formula:
C7H8ClNO2
Molecular Mass:
173.60 g/mol
Names and Synonyms:
Trigonelline Hydrochloride
Pyridinium, 3-carboxy-1-methyl-, chloride (1:1)
Pyridinium, 3-carboxy-1-methyl-, chloride
3-Carboxy-1-methylpyridinium chloride
Trigonelline, chloride
Trigonelline hydrochloride
N-Methyl-3-carboxypyridinium chloride
Identifiers:
SMILES:
C[n+]1cccc(C(=O)[O-])c1.Cl
InChI:
InChI=1S/C7H7NO2.ClH/c1-8-4-2-3-6(5-8)7(9)10;/h2-5H,1H3;1H
Key Properties
Melting Point
243-244.5 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.60 g/mol | CAS Common Chemistry |
| 173.59900000000002 g/mol | RDKit | |
| 173.024356176 g/mol | RDKit | |
| Canonical SMILES | [Cl-].O=C(O)C1=CC=C[N+](=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2.ClH/c1-8-4-2-3-6(5-8)7(9)10;/h2-5H,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=TZSYLWAXZMNUJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 243-244.5 °C (decomp) | CAS Common Chemistry |
| Name | Trigonelline hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.01 Ų | RDKit |
| LogP | -0.7036000000000004 | RDKit |
| Molar Refractivity | 39.196500000000015 | RDKit |
