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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 Mass
- 130.08 g/mol
Identifiers
CAS Registry Number
106615-61-6
SMILES
Oc1ncnc(O)c1F
InChI Key
XGSFAIWGUAFXSG-UHFFFAOYSA-N
InChI
InChI=1S/C4H3FN2O2/c5-2-3(8)6-1-7-4(2)9/h1H,(H2,6,7,8,9)
Names and Synonyms
- 5-Fluoro-6-Hydroxy-4(3H)-Pyrimidinone Synonym
- 4(3H)-Pyrimidinone, 5-fluoro-6-hydroxy- Synonym
- 4(1H)-Pyrimidinone, 5-fluoro-6-hydroxy- Synonym
- 5-Fluoro-6-hydroxy-4(3H)-pyrimidinone Synonym
- 4,6-Dihydroxy-5-fluoropyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.08 g/mol | CAS Common Chemistry |
| 130.07799999999997 g/mol | RDKit | |
| 130.078 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=NC(O)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C4H3FN2O2/c5-2-3(8)6-1-7-4(2)9/h1H,(H2,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=XGSFAIWGUAFXSG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Fluoro-6-hydroxy-4(3H)-pyrimidinone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.24000000000001 Ų | RDKit |
| 66.24 Ų | RDKit | |
| 65.18 Ų | chempirical lib | |
| LogP | 0.026899999999999924 | RDKit |
| 0.0269 | RDKit | |
| Molar Refractivity | 25.319599999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 130.017855556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
