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Molecule
Trigonelline Hydrochloride
CAS: 6138-41-6 · C7H8ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6138-41-6
- Molecular Formula
- C7H8ClNO2
- Molecular Mass
- 173.60 g/mol
Identifiers
CAS Registry Number
6138-41-6
SMILES
C[n+]1cccc(C(=O)[O-])c1.Cl
InChI Key
TZSYLWAXZMNUJB-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2.ClH/c1-8-4-2-3-6(5-8)7(9)10;/h2-5H,1H3;1H
Names and Synonyms
- Trigonelline Hydrochloride Common Name
- Pyridinium, 3-carboxy-1-methyl-, chloride (1:1) Synonym
- Pyridinium, 3-carboxy-1-methyl-, chloride Synonym
- 3-Carboxy-1-methylpyridinium chloride Synonym
- Trigonelline, chloride Synonym
- Trigonelline hydrochloride Synonym
- N-Methyl-3-carboxypyridinium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.60 g/mol | CAS Common Chemistry |
| 173.59900000000002 g/mol | RDKit | |
| 173.599 g/mol | RDKit | |
| 173.596 g/mol | chempirical lib | |
| 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 |
| -0.7036 | RDKit | |
| Molar Refractivity | 39.196500000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 173.024356176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 173.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8ClNO2.
