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5-Pyrimidinecarboxylic Acid
CAS: 4595-61-3 | C5H4N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4595-61-3
Molecular Formula:
C5H4N2O2
Molecular Mass:
124.10 g/mol
Names and Synonyms:
5-Pyrimidinecarboxylic Acid
5-Pyrimidinecarboxylic acid
5-Carboxypyrimidine
Pyrimidine-5-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cncnc1
InChI:
InChI=1S/C5H4N2O2/c8-5(9)4-1-6-3-7-2-4/h1-3H,(H,8,9)
Key Properties
Melting Point
268-270 °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 | 124.10 g/mol | CAS Common Chemistry |
| 124.09899999999999 g/mol | RDKit | |
| 124.027277368 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 |
| LogP | 0.1747999999999999 | RDKit |
| Molar Refractivity | 28.9913 | RDKit |
