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Potassium Oxonate
CAS: 2207-75-2 | C4H3KN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2207-75-2
Molecular Formula:
C4H3KN3O4
Molecular Mass:
196.18 g/mol
Names and Synonyms:
Potassium Oxonate
1,3,5-Triazine-2-carboxylic acid, 1,4,5,6-tetrahydro-4,6-dioxo-, potassium salt (1:1)
Allantoxanic acid, monopotassium salt
1,3,5-Triazine-2-carboxylic acid, 1,4,5,6-tetrahydro-4,6-dioxo-, monopotassium salt
Allantoxanic acid, potassium salt
Potassium azaorotate
Potassium 2,6-dihydroxytriazinecarboxylate
Potassium oxonate
Potassium otastat
Oteracil potassium
Identifiers:
SMILES:
O=C(O)c1nc(O)[nH]c(=O)n1.[K]
InChI:
InChI=1S/C4H3N3O4.K/c8-2(9)1-5-3(10)7-4(11)6-1;/h(H,8,9)(H2,5,6,7,10,11);
Key Properties
Melting Point
>300 °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 | 196.18 g/mol | CAS Common Chemistry |
| 196.183 g/mol | RDKit | |
| 195.976062256 g/mol | RDKit | |
| Canonical SMILES | [K].O=C1N=C(NC(=O)N1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H3N3O4.K/c8-2(9)1-5-3(10)7-4(11)6-1;/h(H,8,9)(H2,5,6,7,10,11); | CAS Common Chemistry |
| InChI Key | InChIKey=IXGSVCGUTCBYTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Potassium oxonate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 116.17 Ų | RDKit |
| LogP | -1.8121000000000005 | RDKit |
| Molar Refractivity | 37.03079999999999 | RDKit |
