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1H-Imidazol-2-Amine, Sulfate (2:1)
CAS: 1450-93-7 | C3H7N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1450-93-7
Molecular Formula:
C3H7N3O4S
Molecular Mass:
181.17 g/mol
Names and Synonyms:
1H-Imidazol-2-Amine, Sulfate (2:1)
1H-Imidazol-2-amine, sulfate (2:1)
Imidazole, 2-amino-, sulfate (2:1)
2-Aminoimidazolium sulfate
2-Aminoimidazole hemisulfate
2-Aminoimidazole sulfate (2:1)
Identifiers:
SMILES:
N=c1[nH]cc[nH]1.O=S(=O)(O)O
InChI:
InChI=1S/C3H5N3.H2O4S/c4-3-5-1-2-6-3;1-5(2,3)4/h1-2H,(H3,4,5,6);(H2,1,2,3,4)
Key Properties
Melting Point
275-278 °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 | 181.17 g/mol | CAS Common Chemistry |
| 181.173 g/mol | RDKit | |
| 181.015726704 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.N=1C=CNC1N | CAS Common Chemistry |
| InChI | InChI=1S/C3H5N3.H2O4S/c4-3-5-1-2-6-3;1-5(2,3)4/h1-2H,(H3,4,5,6);(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=LEUJVEZIEALICS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 275-278 °C | CAS Common Chemistry |
| Name | 1H-Imidazol-2-amine, sulfate (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 130.03 Ų | RDKit |
| LogP | -0.83053 | RDKit |
| Molar Refractivity | 35.1755 | RDKit |
