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Nalidixic Acid
CAS: 389-08-2 | C12H12N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
389-08-2
Molecular Formula:
C12H12N2O3
Molecular Mass:
232.24 g/mol
Names and Synonyms:
Nalidixic Acid
1,8-Naphthyridine-3-carboxylic acid, 1-ethyl-1,4-dihydro-7-methyl-4-oxo-
1-Ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
Win 18320
3-Carboxy-1-ethyl-7-methyl-1,8-naphthyridin-4-one
1,4-Dihydro-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
1-Ethyl-7-methyl-1,8-naphthyridin-4-one-3-carboxylic acid
1-Ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
Nalidic acid
Nalidixic acid
Nalidixin
Urisal
Wintomylon
NegGram
Nogram
Nevigramon
Nalidixan
Nalidixinic acid
Nalix
Nalurin
Naxuril
Nacid
Nelidix
Specifin
Nalidicron
Betaxina
Nalitucsan
Uriclar
Nicelate
Innoxalomn
Eucistin
Poleon
NSC 82174
Uralgin
Uroneg
Urodixin
Dixiben
Uriben
Cybis
Narigix
Uropan
Uroman
Nalidram
1-Ethyl-7-methyl-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid
Identifiers:
SMILES:
CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
InChI:
InChI=1S/C12H12N2O3/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)
Key Properties
Melting Point
229-230 °C
CAS Common Chemistry
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 | 232.24 g/mol | CAS Common Chemistry |
| 232.23899999999998 g/mol | RDKit | |
| 232.084792244 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=NC(=CC=C2C1=O)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2O3/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=MHWLWQUZZRMNGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229-230 °C | CAS Common Chemistry |
| Name | Nalidixic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 1.4230200000000002 | RDKit |
| Molar Refractivity | 63.37330000000001 | RDKit |
