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Molecule
Nalidixic Acid Sodium Salt
CAS: 3374-05-8 · C12H12N2NaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3374-05-8
- Molecular Formula
- C12H12N2NaO3
- Molecular Mass
- 255.23 g/mol
Identifiers
CAS Registry Number
3374-05-8
SMILES
CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21.[Na]
InChI Key
MOPGPFXSCUGEEH-UHFFFAOYSA-N
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);
Names and Synonyms
- Nalidixic Acid Sodium Salt Synonym
- 1,8-Naphthyridine-3-carboxylic acid, 1-ethyl-1,4-dihydro-7-methyl-4-oxo-, sodium salt (1:1) Synonym
- 1,8-Naphthyridine-3-carboxylic acid, 1-ethyl-1,4-dihydro-7-methyl-4-oxo-, sodium salt Synonym
- Sodium 1-ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate Synonym
- Nalidixate sodium Synonym
- Sodium nalidixate Synonym
- Nalidixic acid sodium salt Synonym
- Win 18320-3 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.23 g/mol | CAS Common Chemistry |
| 255.22899999999998 g/mol | RDKit | |
| 255.229 g/mol | RDKit | |
| 256.237 g/mol | chempirical lib | |
| 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 |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.19 Ų | RDKit |
| 78.73 Ų | chempirical lib | |
| LogP | 1.0422200000000001 | RDKit |
| 1.0422 | RDKit | |
| 1.0 | chempirical lib | |
| Molar Refractivity | 69.1273 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 255.074561524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 255.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12N2NaO3.
