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Sodium Nicotinate
CAS: 54-86-4 | C6H5NNaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54-86-4
Molecular Formula:
C6H5NNaO2
Molecular Weight:
146.10099999999997 g/mol
Names and Synonyms:
Sodium Nicotinate
Sodium pyridine-3-carboxylate
Sodium nicotinate
Nicoside
Naotin
3-Pyridinecarboxylic acid, sodium salt
Nicotinic acid, sodium salt
3-Pyridinecarboxylic acid, sodium salt (1:1)
Identifiers:
SMILES:
O=C(O)c1cccnc1.[Na]
InChI:
InChI=1S/C6H5NO2.Na/c8-6(9)5-2-1-3-7-4-5;/h1-4H,(H,8,9);
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.10099999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.02179768 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 50.19 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.3989999999999999 | RDKit |
| molecular_mass | 146.10 g/mol | Legacy Database |
| cas-canonical-smile | [Na].O=C(O)C=1C=NC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H5NO2.Na/c8-6(9)5-2-1-3-7-4-5;/h1-4H,(H,8,9); None | Legacy Database |
| cas-inchi-key | InChIKey=MOGXONWQXZGYTK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Sodium nicotinate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.950300000000006 | RDKit |
