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4,6-Dihydroxypyrimidine
CAS: 1193-24-4 | C4H4N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1193-24-4
Molecular Formula:
C4H4N2O2
Molecular Weight:
112.088 g/mol
Names and Synonyms:
4,6-Dihydroxypyrimidine
6-Hydroxypyrimidin-4(3H)-one
NSC 22838
4,6-Dihydroxypyrimidine
6-Hydroxy-4(3H)-pyrimidinone
4,6-Pyrimidinediol
4(1H)-Pyrimidinone, 6-hydroxy-
4(3H)-Pyrimidinone, 6-hydroxy-
Identifiers:
SMILES:
Oc1cc(O)ncn1
InChI:
InChI=1S/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)
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 | 112.09 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=C(O)N=CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=DUFGYCAXVIUXIP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | >230 °C (decomp) None | Legacy Database |
| cas-name | 4,6-Dihydroxypyrimidine None | Legacy Database |
| LogP | -0.11220000000000013 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.088 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.027277368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 66.24000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.361599999999996 | RDKit |
