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2-Ethoxy-5-Fluoro-4(3H)-Pyrimidinone
CAS: 56177-80-1 | C6H7FN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56177-80-1
Molecular Formula:
C6H7FN2O2
Molecular Mass:
158.13 g/mol
Names and Synonyms:
2-Ethoxy-5-Fluoro-4(3H)-Pyrimidinone
4(3H)-Pyrimidinone, 2-ethoxy-5-fluoro-
4(1H)-Pyrimidinone, 2-ethoxy-5-fluoro-
2-Ethoxy-5-fluoro-4(3H)-pyrimidinone
2-Ethoxy-5-fluoropyrimidin-4-ol
2-Ethoxy-5-fluoro-3,4-dihydropyrimidin-4-one
2-Ethoxy-5-fluoro-1H-pyrimidin-6-one
2-Ethoxy-5-fluoro-1,4-dihydropyrimidin-4-one
Identifiers:
SMILES:
CCOc1ncc(F)c(O)n1
InChI:
InChI=1S/C6H7FN2O2/c1-2-11-6-8-3-4(7)5(10)9-6/h3H,2H2,1H3,(H,8,9,10)
Key Properties
Melting Point
182-183 °C @ Solvent: Ethanol
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 | 158.13 g/mol | CAS Common Chemistry |
| 158.132 g/mol | RDKit | |
| 158.049155684 g/mol | RDKit | |
| Name | 2-Ethoxy-5-fluoro-4(3H)-pyrimidinone | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=NC=C1F)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H7FN2O2/c1-2-11-6-8-3-4(7)5(10)9-6/h3H,2H2,1H3,(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=XREDGJFKPWBNRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182-183 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.24 Ų | RDKit |
| LogP | 0.7199999999999998 | RDKit |
| Molar Refractivity | 34.823800000000006 | RDKit |
