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Molecule
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
Identifiers
CAS Registry Number
703-95-7
SMILES
O=C(O)c1nc(O)nc(O)c1F
InChI Key
SEHFUALWMUWDKS-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-Fluoroorotic Acid Systematic Name
- 5-Fluoro-2,6-dihydroxypyrimidine-4-carboxylic acid Synonym
- 4-Pyrimidinecarboxylic acid, 5-fluoro-1,2,3,6-tetrahydro-2,6-dioxo- Synonym
- Orotic acid, 5-fluoro- Synonym
- 5-Fluoro-1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid Synonym
- 5-Fluoroorotic acid Synonym
- Fluoroorotic acid Synonym
- ENT 26398 Synonym
- NSC 31712 Synonym
- WR 152520 Synonym
- 5-Fluoroorotate Synonym
- NSC 143130 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.09 g/mol | CAS Common Chemistry |
| 174.087 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 |
| 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 |
| 102.48 Ų | chempirical lib | |
| LogP | -0.2749000000000002 | RDKit |
| -0.2749 | RDKit | |
| Molar Refractivity | 32.2789 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 174.007684796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 174.09 g/mol. Edit any field — others recompute live.
