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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
Names and Synonyms:
Orotic Acid
4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-
Orotic acid
1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid
Animal galactose factor
6-Carboxyuracil
6-Uracilcarboxylic acid
Whey factor
2,6-Dihydroxy-4-pyrimidinecarboxylic acid
Oroturic
Orotyl
Orodin
Orotonin
2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
NSC 79560
NSC 9791
Vitamin B13
2,4-Dihydroxypyrimidine-6-carboxylic acid
2,4-Dioxo-1H-pyrimidine-6-carboxylic acid
2-Hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc(O)nc(O)n1
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)
Key Properties
Melting Point
345-346 °C
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 | 156.10 g/mol | CAS Common Chemistry |
| 156.097 g/mol | RDKit | |
| 156.017106608 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 |
| LogP | -0.4140000000000001 | RDKit |
| Molar Refractivity | 32.320899999999995 | RDKit |
