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Molecule
1H-Imidazol-2-Amine, Sulfate (2:1)
CAS: 1450-93-7 · C3H7N3O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1450-93-7
- Molecular Formula
- C3H7N3O4S
- Molecular Mass
- 181.17 g/mol
Identifiers
CAS Registry Number
1450-93-7
SMILES
N=c1[nH]cc[nH]1.O=S(=O)(O)O
InChI Key
LEUJVEZIEALICS-UHFFFAOYSA-N
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)
Names and Synonyms
- 1H-Imidazol-2-Amine, Sulfate (2:1) Systematic Name
- 1H-Imidazol-2-amine, sulfate (2:1) Synonym
- Imidazole, 2-amino-, sulfate (2:1) Synonym
- 2-Aminoimidazolium sulfate Synonym
- 2-Aminoimidazole hemisulfate Synonym
- 2-Aminoimidazole sulfate (2:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.17 g/mol | CAS Common Chemistry |
| 181.173 g/mol | RDKit | |
| 181.166 g/mol | chempirical lib | |
| 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 |
| 142.63 Ų | chempirical lib | |
| LogP | -0.83053 | RDKit |
| -0.8305 | RDKit | |
| -0.87 | chempirical lib | |
| Molar Refractivity | 35.1755 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 181.015726704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 181.17 g/mol. Edit any field — others recompute live.
