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Nalidixic Acid Sodium Salt
CAS: 3374-05-8 | C12H12N2NaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3374-05-8
Molecular Formula:
C12H12N2NaO3
Molecular Mass:
255.23 g/mol
Names and Synonyms:
Nalidixic Acid Sodium Salt
1,8-Naphthyridine-3-carboxylic acid, 1-ethyl-1,4-dihydro-7-methyl-4-oxo-, sodium salt (1:1)
1,8-Naphthyridine-3-carboxylic acid, 1-ethyl-1,4-dihydro-7-methyl-4-oxo-, sodium salt
Sodium 1-ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
Nalidixate sodium
Sodium nalidixate
Nalidixic acid sodium salt
Win 18320-3
Identifiers:
SMILES:
CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21.[Na]
InChI:
InChI=1S/C12H12N2O3.Na/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14;/h4-6H,3H2,1-2H3,(H,16,17);
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 | 255.23 g/mol | CAS Common Chemistry |
| 255.22899999999998 g/mol | RDKit | |
| 255.074561524 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C1=CN(C2=NC(=CC=C2C1=O)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2O3.Na/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14;/h4-6H,3H2,1-2H3,(H,16,17); | CAS Common Chemistry |
| InChI Key | InChIKey=MOPGPFXSCUGEEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Nalidixic acid sodium salt | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.19 Ų | RDKit |
| LogP | 1.0422200000000001 | RDKit |
| Molar Refractivity | 69.1273 | RDKit |
