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5-Hydroxy-1H-Imidazole-4-Carboxamide
CAS: 56973-26-3 | C4H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56973-26-3
Molecular Formula:
C4H5N3O2
Molecular Mass:
127.10 g/mol
Names and Synonyms:
5-Hydroxy-1H-Imidazole-4-Carboxamide
1H-Imidazole-4-carboxamide, 5-hydroxy-
5-Hydroxy-1H-imidazole-4-carboxamide
Bredinin aglycone
4-Carbamoyl-5-hydroxyimidazole
5-Hydroxyimidazole 4-carboxamide
SM 108
SM 108 (antitumor agent)
NSC 266026
Identifiers:
SMILES:
NC(=O)c1nc[nH]c1O
InChI:
InChI=1S/C4H5N3O2/c5-3(8)2-4(9)7-1-6-2/h1,9H,(H2,5,8)(H,6,7)
Key Properties
Melting Point
260 °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 | 127.10 g/mol | CAS Common Chemistry |
| 127.10299999999998 g/mol | RDKit | |
| 127.0381764 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1NC=NC1O | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N3O2/c5-3(8)2-4(9)7-1-6-2/h1,9H,(H2,5,8)(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=UEWSIIBPZOBMBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260 °C | CAS Common Chemistry |
| Name | 5-Hydroxy-1H-imidazole-4-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.00000000000001 Ų | RDKit |
| LogP | -0.7858000000000005 | RDKit |
| Molar Refractivity | 28.770400000000006 | RDKit |
