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1,2,3,4-Tetrahydro-2,4-Dioxo-5-Pyrimidinecarboxylic Acid
CAS: 23945-44-0 | C5H4N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23945-44-0
Molecular Formula:
C5H4N2O4
Molecular Mass:
156.10 g/mol
Names and Synonyms:
1,2,3,4-Tetrahydro-2,4-Dioxo-5-Pyrimidinecarboxylic Acid
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-2,4-dioxo-
5-Pyrimidinecarboxylic acid, 2,4-dihydroxy-
1,2,3,4-Tetrahydro-2,4-dioxo-5-pyrimidinecarboxylic acid
2,4-Dihydroxy-5-pyrimidinecarboxylic acid
5-Uracilcarboxylic acid
Isoorotic acid
5-Carboxyuracil
5-Carboxy-2,4-dihydroxypyrimidine
2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
NSC 1589
NSC 79561
2,4-Dioxo-1H-pyrimidine-5-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cnc(O)nc1O
InChI:
InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
Key Properties
Melting Point
283 °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=C(O)C1=CNC(=O)NC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ZXYAAVBXHKCJJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 283 °C | CAS Common Chemistry |
| Name | 1,2,3,4-Tetrahydro-2,4-dioxo-5-pyrimidinecarboxylic 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 | 32.3209 | RDKit |
