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Molecule
2-Amino-5-Pyrimidinecarboxylic Acid
CAS: 3167-50-8 · C5H5N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3167-50-8
- Molecular Formula
- C5H5N3O2
- Molecular Mass
- 139.11 g/mol
Identifiers
CAS Registry Number
3167-50-8
SMILES
N=c1ncc(C(=O)O)c[nH]1
InChI Key
CBRLWSXYXSFYSP-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N3O2/c6-5-7-1-3(2-8-5)4(9)10/h1-2H,(H,9,10)(H2,6,7,8)
Names and Synonyms
- 2-Amino-5-Pyrimidinecarboxylic Acid Systematic Name
- 5-Pyrimidinecarboxylic acid, 2-amino- Synonym
- 2-Amino-5-pyrimidinecarboxylic acid Synonym
- 2-Amino-5-carboxypyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.11 g/mol | CAS Common Chemistry |
| 139.11399999999998 g/mol | RDKit | |
| 139.114 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN=C(N=C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N3O2/c6-5-7-1-3(2-8-5)4(9)10/h1-2H,(H,9,10)(H2,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=CBRLWSXYXSFYSP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 2-Amino-5-pyrimidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.83000000000001 Ų | RDKit |
| 89.83 Ų | RDKit | |
| LogP | -0.4126300000000002 | RDKit |
| -0.4126 | RDKit | |
| Molar Refractivity | 31.401699999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 139.0381764 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 = 139.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5N3O2.
