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Molecule
Orotic Acid
CAS: 65-86-1 · C5H4N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65-86-1
- Molecular Formula
- C5H4N2O4
- Molecular Mass
- 156.10 g/mol
Identifiers
CAS Registry Number
65-86-1
SMILES
O=C(O)c1cc(O)nc(O)n1
InChI Key
PXQPEWDEAKTCGB-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
Names and Synonyms
- Orotic Acid Synonym
- 4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo- Synonym
- Orotic acid Synonym
- 1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid Synonym
- Animal galactose factor Synonym
- 6-Carboxyuracil Synonym
- 6-Uracilcarboxylic acid Synonym
- Whey factor Synonym
- 2,6-Dihydroxy-4-pyrimidinecarboxylic acid Synonym
- Oroturic Synonym
- Orotyl Synonym
- Orodin Synonym
- Orotonin Synonym
- 2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid Synonym
- NSC 79560 Synonym
- NSC 9791 Synonym
- Vitamin B13 Synonym
- 2,4-Dihydroxypyrimidine-6-carboxylic acid Synonym
- 2,4-Dioxo-1H-pyrimidine-6-carboxylic acid Synonym
- 2-Hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.10 g/mol | CAS Common Chemistry |
| 156.097 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(NC(=O)N1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) | CAS Common Chemistry |
| InChI Key | InChIKey=PXQPEWDEAKTCGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 345-346 °C | CAS Common Chemistry |
| Name | Orotic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | -0.4140000000000001 | RDKit |
| -0.414 | RDKit | |
| Molar Refractivity | 32.320899999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 156.017106608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 156.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4N2O4.
