1. Primary Information
| English name: | Emedastine Difumarate |
| CAS No.: | 87233-62-3 |
| Molecular formula: | C25H34N4O9 |
| Molecular weight: | 534.6 g/mol |
| SMILES: | CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O |
| Structural class: | |
| Other identifiers: |
1-(2-ethoxyethyl)-2-(4-methyl-1-homopiperazinyl)benzimidazole difumarate Emadine emedastine emedastine difumarate KB 2413 |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 10mg | HPLC≥98% | 96 | -20°C | in stock | - |
| Kehua Intelligence | 50mg | ≥98%(HPLC) | 128 | -20°C | in stock | - |
| Kehua Intelligence | 250mg | ≥98%(HPLC) | 395 | -20°C | in stock | - |
| Kehua Intelligence | 1g | ≥98%(HPLC) | 1240 | -20°C | in stock | - |
| Kehua Intelligence | 5g | ≥98%(HPLC) | 4560 | -20°C | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
Coming soon
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole
4.2 InChI
InChI=1S/C17H26N4O.2C4H4O4/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20;2*5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
4.3 InChIKey
FWLKKPKZQYVAFR-LVEZLNDCSA-N
4.4 Canonical SMILES
CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O
4.5 Isomeric SMILES
CCOCCN1C(=NC2=CC=CC=C12)N3CCN(CCC3)C.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O
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
-- No 3D model data available --
