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4-Pyrimidinecarboxylic Acid, 1,2,3,6-Tetrahydro-2,6-Dioxo-, Hydrate (1:1)
CAS: 50887-69-9 | C5H6N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50887-69-9
Molecular Formula:
C5H6N2O5
Molecular Mass:
174.11 g/mol
Names and Synonyms:
4-Pyrimidinecarboxylic Acid, 1,2,3,6-Tetrahydro-2,6-Dioxo-, Hydrate (1:1)
4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, hydrate (1:1)
4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, monohydrate
Orotic acid monohydrate
2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid hydrate
2,6-Dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid hydrate
Identifiers:
SMILES:
O.O=C(O)c1cc(O)nc(O)n1
InChI:
InChI=1S/C5H4N2O4.H2O/c8-3-1-2(4(9)10)6-5(11)7-3;/h1H,(H,9,10)(H2,6,7,8,11);1H2
Key Properties
Melting Point
334 °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 | 174.11 g/mol | CAS Common Chemistry |
| 174.112 g/mol | RDKit | |
| 174.02767129199998 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(NC(=O)N1)C(=O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2O4.H2O/c8-3-1-2(4(9)10)6-5(11)7-3;/h1H,(H,9,10)(H2,6,7,8,11);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YXUZGLGRBBHYFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 334 °C | CAS Common Chemistry |
| Name | 4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, hydrate (1:1) | 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 | 135.04000000000002 Ų | RDKit |
| LogP | -1.2387000000000004 | RDKit |
| Molar Refractivity | 35.93470000000001 | RDKit |
