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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 Mass:
146.10 g/mol
Names and Synonyms:
Sodium Nicotinate
3-Pyridinecarboxylic acid, sodium salt (1:1)
Nicotinic acid, sodium salt
3-Pyridinecarboxylic acid, sodium salt
Naotin
Nicoside
Sodium nicotinate
Sodium pyridine-3-carboxylate
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.10 g/mol | CAS Common Chemistry |
| 146.10099999999997 g/mol | RDKit | |
| 146.02179768 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO2.Na/c8-6(9)5-2-1-3-7-4-5;/h1-4H,(H,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=MOGXONWQXZGYTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium nicotinate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| LogP | 0.3989999999999999 | RDKit |
| Molar Refractivity | 36.950300000000006 | RDKit |
