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5-Fluoro-6-Hydroxy-4(3H)-Pyrimidinone
CAS: 106615-61-6 | C4H3FN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106615-61-6
Molecular Formula:
C4H3FN2O2
Molecular Weight:
130.07799999999997 g/mol
Names and Synonyms:
5-Fluoro-6-Hydroxy-4(3H)-Pyrimidinone
4(3H)-Pyrimidinone, 5-fluoro-6-hydroxy-
4(1H)-Pyrimidinone, 5-fluoro-6-hydroxy-
5-Fluoro-6-hydroxy-4(3H)-pyrimidinone
4,6-Dihydroxy-5-fluoropyrimidine
Identifiers:
SMILES:
Oc1ncnc(O)c1F
InChI:
InChI=1S/C4H3FN2O2/c5-2-3(8)6-1-7-4(2)9/h1H,(H2,6,7,8,9)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.07799999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.017855556 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.026899999999999924 | RDKit |
| molecular_mass | 130.08 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC=NC(O)=C1F None | Legacy Database |
| cas-inchi | InChI=1S/C4H3FN2O2/c5-2-3(8)6-1-7-4(2)9/h1H,(H2,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=XGSFAIWGUAFXSG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5-Fluoro-6-hydroxy-4(3H)-pyrimidinone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.319599999999998 | RDKit |
