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Molecule
4,6-Dihydroxypyrimidine
CAS: 1193-24-4 · C4H4N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1193-24-4
- Molecular Formula
- C4H4N2O2
- Molecular Mass
- 112.09 g/mol
Identifiers
CAS Registry Number
1193-24-4
SMILES
Oc1cc(O)ncn1
InChI Key
DUFGYCAXVIUXIP-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)
Names and Synonyms
- 4,6-Dihydroxypyrimidine Systematic Name
- 4(3H)-Pyrimidinone, 6-hydroxy- Synonym
- 4(1H)-Pyrimidinone, 6-hydroxy- Synonym
- 4,6-Pyrimidinediol Synonym
- 6-Hydroxy-4(3H)-pyrimidinone Synonym
- 4,6-Dihydroxypyrimidine Synonym
- NSC 22838 Synonym
- 6-Hydroxypyrimidin-4(3H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.09 g/mol | CAS Common Chemistry |
| 112.088 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(O)N=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=DUFGYCAXVIUXIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >230 °C (decomp) | CAS Common Chemistry |
| Name | 4,6-Dihydroxypyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.24000000000001 Ų | RDKit |
| 66.24 Ų | RDKit | |
| 65.18 Ų | chempirical lib | |
| LogP | -0.11220000000000013 | RDKit |
| -0.1122 | RDKit | |
| Molar Refractivity | 25.361599999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 112.027277368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 112.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4N2O2.
