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Molecule
Betahistine Mesylate
CAS: 54856-23-4 · C9H16N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 54856-23-4
- Molecular Formula
- C9H16N2O3S
- Molecular Mass
- 232.31 g/mol
Identifiers
CAS Registry Number
54856-23-4
SMILES
CNCCc1ccccn1.CS(=O)(=O)O
InChI Key
FUWLKZQYMWTFBA-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2.CH4O3S/c1-9-7-5-8-4-2-3-6-10-8;1-5(2,3)4/h2-4,6,9H,5,7H2,1H3;1H3,(H,2,3,4)
Names and Synonyms
- Betahistine Mesylate Common Name
- 2-Pyridineethanamine, N-methyl-, methanesulfonate (1:2) Synonym
- 2-Pyridineethanamine, N-methyl-, dimethanesulfonate Synonym
- Betahistine mesylate Synonym
- Merislon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.31 g/mol | CAS Common Chemistry |
| 232.30499999999995 g/mol | RDKit | |
| 232.305 g/mol | RDKit | |
| 232.298 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C.N=1C=CC=CC1CCNC | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2.CH4O3S/c1-9-7-5-8-4-2-3-6-10-8;1-5(2,3)4/h2-4,6,9H,5,7H2,1H3;1H3,(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=FUWLKZQYMWTFBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Betahistine mesylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.29 Ų | RDKit |
| LogP | 0.3475000000000001 | RDKit |
| 0.3475 | RDKit | |
| Molar Refractivity | 59.340300000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 232.088163372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 232.31 g/mol. Edit any field — others recompute live.
