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Barbituric Acid
CAS: 67-52-7 | C4H4N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67-52-7
Molecular Formula:
C4H4N2O3
Molecular Mass:
128.09 g/mol
Names and Synonyms:
Barbituric Acid
2,4,6(1H,3H,5H)-Pyrimidinetrione
Barbituric acid
2,4,6-Trioxohexahydropyrimidine
Malonylurea
2,4,6-Pyrimidinetriol
Urea, N,N′-(1,3-dioxo-1,3-propanediyl)-
2,4,6-Trihydroxypyrimidine
Pyrimidinetrione
6-Hydroxyuracil
2,4,6-Pyrimidinetrione
Hexahydropyrimidine-2,4,6-trione
1,2,3,4,5,6-Hexahydro-2,4,6-pyrimidinetrione
NSC 7889
1,3-Diazinane-2,4,6-trione
2-Hydroxypyrimidine-4,6(1H,5H)-dione
Identifiers:
SMILES:
O=C1N=C(O)CC(O)=N1
InChI:
InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
Key Properties
Melting Point
248 °C
CAS Common Chemistry
Density
1.17 g/cm³
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 | 128.09 g/mol | CAS Common Chemistry |
| 128.08699999999996 g/mol | RDKit | |
| 128.022191988 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.17 g/cm3 @ Temp: 236 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Barbituric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)CC(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=HNYOPLTXPVRDBG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 248 °C | CAS Common Chemistry |
| Name | Barbituric acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 82.25 Ų | RDKit |
| LogP | 0.42310000000000003 | RDKit |
| Molar Refractivity | 30.140599999999996 | RDKit |
