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1-Methylnicotinamide Chloride
CAS: 1005-24-9 | C7H9ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1005-24-9
Molecular Formula:
C7H9ClN2O
Molecular Mass:
172.62 g/mol
Names and Synonyms:
1-Methylnicotinamide Chloride
Pyridinium, 3-(aminocarbonyl)-1-methyl-, chloride (1:1)
3-Carbamoyl-1-methylpyridinium chloride
Pyridinium, 3-carbamoyl-1-methyl-, chloride
Pyridinium, 3-(aminocarbonyl)-1-methyl-, chloride
3-Carbamyl-1-methylpyridinium chloride
N1-Methylnicotinamide chloride
1-Methylnicotinamide chloride
Trigonellamide chloride
Nicotinamide methochloride
1-Methyl-3-carbamoylpyridinium chloride
3-(Aminocarbonyl)-1-methylpyridinium chloride
N-Methyl-3-carboxamidepyridinium chloride
N-Methylnicotinamide chloride
3-Carbamoyl-1-methylpyridin-1-ium chloride
Identifiers:
SMILES:
C[n+]1cccc(C(=N)[O-])c1.Cl
InChI:
InChI=1S/C7H8N2O.ClH/c1-9-4-2-3-6(5-9)7(8)10;/h2-5H,1H3,(H-,8,10);1H
Key Properties
Melting Point
207-209 °C @ Solvent: Water, Acetone
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.62 g/mol | CAS Common Chemistry |
| 172.615 g/mol | RDKit | |
| 172.040340588 g/mol | RDKit | |
| Canonical SMILES | [Cl-].O=C(N)C1=CC=C[N+](=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O.ClH/c1-9-4-2-3-6(5-9)7(8)10;/h2-5H,1H3,(H-,8,10);1H | CAS Common Chemistry |
| InChI Key | InChIKey=BWVDQVQUNNBTLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207-209 °C @ Solvent: Water, Acetone | CAS Common Chemistry |
| Name | 1-Methylnicotinamide chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.79 Ų | RDKit |
| LogP | -0.38143000000000005 | RDKit |
| Molar Refractivity | 41.69470000000002 | RDKit |
