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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 Weight:
144.10500000000002 g/mol
Names and Synonyms:
5-Fluoro-2-Methoxy-4(3H)-Pyrimidinone
2-Methoxy-4-hydroxy-5-fluoropyrimidine
5-Fluoro-4-hydroxy-2-methoxypyrimidine
NSC 527067
5-Fluoro-2-methoxy-4(3H)-pyrimidinone
4(1H)-Pyrimidinone, 5-fluoro-2-methoxy-
4(3H)-Pyrimidinone, 5-fluoro-2-methoxy-
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)
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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 | 144.11 g/mol | Legacy Database |
cas-canonical-smile | O=C1NC(=NC=C1F)OC None | Legacy Database |
cas-inchi | InChI=1S/C5H5FN2O2/c1-10-5-7-2-3(6)4(9)8-5/h2H,1H3,(H,7,8,9) None | Legacy Database |
cas-inchi-key | InChIKey=VMIFBCPINLZNNI-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 206-207 °C @ Solvent: Water None | Legacy Database |
cas-name | 5-Fluoro-2-methoxy-4(3H)-pyrimidinone None | Legacy Database |
LogP | 0.3298999999999999 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 144.10500000000002 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 144.03350562 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 4 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 55.24 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 30.206799999999998 | RDKit |