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6-Hydroxypyrimidine-4-Carboxylic Acid
CAS: 6299-87-2 | C5H4N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6299-87-2
Molecular Formula:
C5H4N2O3
Molecular Weight:
140.09799999999998 g/mol
Names and Synonyms:
6-Hydroxypyrimidine-4-Carboxylic Acid
NSC 45047
6-Hydroxypyrimidine-4-carboxylic acid
1,6-Dihydro-6-oxo-4-pyrimidinecarboxylic acid
4-Pyrimidinecarboxylic acid, 6-hydroxy-
4-Pyrimidinecarboxylic acid, 1,6-dihydro-6-oxo-
6-Oxo-1,6-dihydropyrimidine-4-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc(O)ncn1
InChI:
InChI=1S/C5H4N2O3/c8-4-1-3(5(9)10)6-2-7-4/h1-2H,(H,9,10)(H,6,7,8)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.10 g/mol | Legacy Database |
| cas-canonical-smile | O=C1N=CNC(=C1)C(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C5H4N2O3/c8-4-1-3(5(9)10)6-2-7-4/h1-2H,(H,9,10)(H,6,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=QYGHXDAYBIFGKI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 268-270 °C None | Legacy Database |
| cas-name | 6-Hydroxypyrimidine-4-carboxylic acid None | Legacy Database |
| LogP | -0.11960000000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.09799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.022191988 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 83.31 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.65609999999999 | RDKit |
