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Molecule
6-Hydroxypyrimidine-4-Carboxylic Acid
CAS: 6299-87-2 · C5H4N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6299-87-2
- Molecular Formula
- C5H4N2O3
- Molecular Mass
- 140.10 g/mol
Identifiers
CAS Registry Number
6299-87-2
SMILES
O=C(O)c1cc(O)ncn1
InChI Key
QYGHXDAYBIFGKI-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N2O3/c8-4-1-3(5(9)10)6-2-7-4/h1-2H,(H,9,10)(H,6,7,8)
Names and Synonyms
- 6-Hydroxypyrimidine-4-Carboxylic Acid Systematic Name
- 6-Oxo-1,6-dihydropyrimidine-4-carboxylic acid Synonym
- 4-Pyrimidinecarboxylic acid, 1,6-dihydro-6-oxo- Synonym
- 4-Pyrimidinecarboxylic acid, 6-hydroxy- Synonym
- 1,6-Dihydro-6-oxo-4-pyrimidinecarboxylic acid Synonym
- 6-Hydroxypyrimidine-4-carboxylic acid Synonym
- NSC 45047 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.10 g/mol | CAS Common Chemistry |
| 140.09799999999998 g/mol | RDKit | |
| 140.098 g/mol | RDKit | |
| Canonical SMILES | O=C1N=CNC(=C1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2O3/c8-4-1-3(5(9)10)6-2-7-4/h1-2H,(H,9,10)(H,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=QYGHXDAYBIFGKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 268-270 °C | CAS Common Chemistry |
| Name | 6-Hydroxypyrimidine-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.31 Ų | RDKit |
| 82.25 Ų | chempirical lib | |
| LogP | -0.11960000000000004 | RDKit |
| -0.1196 | RDKit | |
| Molar Refractivity | 30.65609999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 140.022191988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 140.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4N2O3.
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5-Pyrimidinecarboxaldehyde, 1,2,3,4-tetrahydro-2,4-dioxo-
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2(1H)-Pyridinone, 4-nitro-
CAS 4487-51-8
3-Nitro-2(3H)-Pyridinone
CAS 137280-55-8
