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Molecule
Amezinium Metilsulfate
CAS: 30578-37-1 · C12H15N3O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 30578-37-1
- Molecular Formula
- C12H15N3O5S
- Molecular Mass
- 313.34 g/mol
Identifiers
CAS Registry Number
30578-37-1
SMILES
COS(=O)(=O)O.COc1cc(=N)cnn1-c1ccccc1
InChI Key
ZEASXVYVFFXULL-UHFFFAOYSA-N
InChI
InChI=1S/C11H11N3O.CH4O4S/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10;1-5-6(2,3)4/h2-8,12H,1H3;1H3,(H,2,3,4)
Names and Synonyms
- Amezinium Metilsulfate Synonym
- Pyridazinium, 4-amino-6-methoxy-1-phenyl-, methyl sulfate (1:1) Synonym
- Pyridazinium, 4-amino-6-methoxy-1-phenyl-, methyl sulfate Synonym
- 1-Phenyl-4-amino-6-methoxypyridazinium methyl sulfate Synonym
- Lu 1631 Synonym
- Amezinium metilsulfate Synonym
- Regulton Synonym
- Amezinium methyl sulfate Synonym
- Risumic Synonym
- Supratonin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.34 g/mol | CAS Common Chemistry |
| 313.33500000000004 g/mol | RDKit | |
| 313.335 g/mol | RDKit | |
| 313.328 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)([O-])OC.N=1C=C(N)C=C(OC)[N+]1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11N3O.CH4O4S/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10;1-5-6(2,3)4/h2-8,12H,1H3;1H3,(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=ZEASXVYVFFXULL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 1676 °C (decomp) | CAS Common Chemistry |
| Name | Amezinium metilsulfate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 114.5 Ų | RDKit |
| LogP | 0.7959699999999996 | RDKit |
| 0.796 | RDKit | |
| 0.73 | chempirical lib | |
| Molar Refractivity | 74.52830000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 313.07324158 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 = 313.34 g/mol. Edit any field — others recompute live.
