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5-Fluoroorotic Acid
CAS: 703-95-7 | C5H3FN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
703-95-7
Molecular Formula:
C5H3FN2O4
Molecular Mass:
174.09 g/mol
Names and Synonyms:
5-Fluoroorotic Acid
5-Fluoro-2,6-dihydroxypyrimidine-4-carboxylic acid
4-Pyrimidinecarboxylic acid, 5-fluoro-1,2,3,6-tetrahydro-2,6-dioxo-
Orotic acid, 5-fluoro-
5-Fluoro-1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid
5-Fluoroorotic acid
Fluoroorotic acid
ENT 26398
NSC 31712
WR 152520
5-Fluoroorotate
NSC 143130
Identifiers:
SMILES:
O=C(O)c1nc(O)nc(O)c1F
InChI:
InChI=1S/C5H3FN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)
Key Properties
Melting Point
255 °C (decomp)
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 | 174.09 g/mol | CAS Common Chemistry |
| 174.087 g/mol | RDKit | |
| 174.007684796 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/5-Fluoroorotic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)C(F)=C(N1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H3FN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12) | CAS Common Chemistry |
| InChI Key | InChIKey=SEHFUALWMUWDKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 255 °C (decomp) | CAS Common Chemistry |
| Name | Fluoroorotic acid | CAS Common Chemistry |
| 5-Fluoroorotic acid | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.54 Ų | RDKit |
| LogP | -0.2749000000000002 | RDKit |
| Molar Refractivity | 32.2789 | RDKit |
