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5-Fluoro-2-Methoxy-4(3H)-Pyrimidinone
CAS: 1480-96-2 | C5H5FN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1480-96-2
Molecular Formula:
C5H5FN2O2
Molecular Mass:
144.11 g/mol
Names and Synonyms:
5-Fluoro-2-Methoxy-4(3H)-Pyrimidinone
4(3H)-Pyrimidinone, 5-fluoro-2-methoxy-
4(1H)-Pyrimidinone, 5-fluoro-2-methoxy-
5-Fluoro-2-methoxy-4(3H)-pyrimidinone
NSC 527067
5-Fluoro-4-hydroxy-2-methoxypyrimidine
2-Methoxy-4-hydroxy-5-fluoropyrimidine
Identifiers:
SMILES:
COc1ncc(F)c(O)n1
InChI:
InChI=1S/C5H5FN2O2/c1-10-5-7-2-3(6)4(9)8-5/h2H,1H3,(H,7,8,9)
Key Properties
Melting Point
206-207 °C @ Solvent: Water
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 | 144.11 g/mol | CAS Common Chemistry |
| 144.10500000000002 g/mol | RDKit | |
| 144.03350562 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=NC=C1F)OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H5FN2O2/c1-10-5-7-2-3(6)4(9)8-5/h2H,1H3,(H,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=VMIFBCPINLZNNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206-207 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 5-Fluoro-2-methoxy-4(3H)-pyrimidinone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.24 Ų | RDKit |
| LogP | 0.3298999999999999 | RDKit |
| Molar Refractivity | 30.206799999999998 | RDKit |
