1. Primary Information
| English name: | Bemesetron |
| CAS No.: | 40796-97-2 |
| Molecular formula: | C15H17Cl2NO2 |
| Molecular weight: | 314.2 g/mol |
| SMILES: | CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl |
| Structural class: | |
| Other identifiers: |
1 alphaH,3 alphaH,5 alphaH-tropan-3-yl-3,5-dichlorobenzoate bemesetron MDL 72222 MDL 72699 MDL-72222 |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 10mg | 98% | 480 | -20℃ | in stock | - |
| Kehua Intelligence | 25mg | 98% | 880 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dichlorobenzoate
4.2 InChI
InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14?
4.3 InChIKey
MNJNPLVXBISNSX-PBWFPOADSA-N
4.4 Canonical SMILES
CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl
4.5 Isomeric SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl
4.6 SDF file
Coming soon
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
Coming soon
5.4 Infrared spectroscopy (IR)
Coming soon
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
Coming soon
