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1,3,4-Oxadiazole-2-Carboxylic Acid, 5-Methyl-, Potassium Salt (1:1)
CAS: 888504-28-7 | C4H4KN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
888504-28-7
Molecular Formula:
C4H4KN2O3
Molecular Mass:
167.19 g/mol
Names and Synonyms:
1,3,4-Oxadiazole-2-Carboxylic Acid, 5-Methyl-, Potassium Salt (1:1)
1,3,4-Oxadiazole-2-carboxylic acid, 5-methyl-, potassium salt (1:1)
1,3,4-Oxadiazole-2-carboxylic acid, 5-methyl-, potassium salt
5-methyl-1,3,4-oxadiazole-2-carboxylic acid potassium salt
Potassium 5-methyl-1,3,4-oxadiazole-2-carboxylate
5-Methyl-1,3,4-oxadiazole-2-carboxylic acid potassium
Identifiers:
SMILES:
Cc1nnc(C(=O)O)o1.[K]
InChI:
InChI=1S/C4H4N2O3.K/c1-2-5-6-3(9-2)4(7)8;/h1H3,(H,7,8);
Key Properties
Melting Point
258.3 °C (decomp)
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 | 167.19 g/mol | CAS Common Chemistry |
| 167.185 g/mol | RDKit | |
| 166.985898668 g/mol | RDKit | |
| Canonical SMILES | [K].O=C(O)C1=NN=C(O1)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2O3.K/c1-2-5-6-3(9-2)4(7)8;/h1H3,(H,7,8); | CAS Common Chemistry |
| InChI Key | InChIKey=PYKIGFHZXPMVQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 258.3 °C (decomp) | CAS Common Chemistry |
| Name | 1,3,4-Oxadiazole-2-carboxylic acid, 5-methyl-, potassium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.22 Ų | RDKit |
| LogP | -0.30458 | RDKit |
| Molar Refractivity | 31.74829999999999 | RDKit |
