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Molecule
5-Pyrimidinecarboxylic Acid
CAS: 4595-61-3 · C5H4N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4595-61-3
- Molecular Formula
- C5H4N2O2
- Molecular Mass
- 124.10 g/mol
Identifiers
CAS Registry Number
4595-61-3
SMILES
O=C(O)c1cncnc1
InChI Key
IIVUJUOJERNGQX-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N2O2/c8-5(9)4-1-6-3-7-2-4/h1-3H,(H,8,9)
Names and Synonyms
- 5-Pyrimidinecarboxylic Acid Systematic Name
- 5-Pyrimidinecarboxylic acid Synonym
- 5-Carboxypyrimidine Synonym
- Pyrimidine-5-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.10 g/mol | CAS Common Chemistry |
| 124.09899999999999 g/mol | RDKit | |
| 124.099 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=NC=NC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2O2/c8-5(9)4-1-6-3-7-2-4/h1-3H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=IIVUJUOJERNGQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 268-270 °C | CAS Common Chemistry |
| Name | 5-Pyrimidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.08 Ų | RDKit |
| 62.02 Ų | chempirical lib | |
| LogP | 0.1747999999999999 | RDKit |
| 0.1748 | RDKit | |
| Molar Refractivity | 28.9913 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 124.027277368 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 = 124.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4N2O2.
