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Molecule
Sodium Nicotinate
CAS: 54-86-4 · C6H5NNaO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54-86-4
- Molecular Formula
- C6H5NNaO2
- Molecular Mass
- 146.10 g/mol
Identifiers
CAS Registry Number
54-86-4
SMILES
O=C(O)c1cccnc1.[Na]
InChI Key
MOGXONWQXZGYTK-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO2.Na/c8-6(9)5-2-1-3-7-4-5;/h1-4H,(H,8,9);
Names and Synonyms
- Sodium Nicotinate Common Name
- 3-Pyridinecarboxylic acid, sodium salt (1:1) Synonym
- Nicotinic acid, sodium salt Synonym
- 3-Pyridinecarboxylic acid, sodium salt Synonym
- Naotin Synonym
- Nicoside Synonym
- Sodium nicotinate Synonym
- Sodium pyridine-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.10 g/mol | CAS Common Chemistry |
| 146.10099999999997 g/mol | RDKit | |
| 146.101 g/mol | RDKit | |
| 147.109 g/mol | chempirical lib | |
| 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 |
| 49.66 Ų | chempirical lib | |
| LogP | 0.3989999999999999 | RDKit |
| 0.399 | RDKit | |
| Molar Refractivity | 36.950300000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 146.02179768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 146.10 g/mol. Edit any field — others recompute live.
