1. Primary Information
| English name: | Tiagabine Hydrochloride |
| CAS No.: | 145821-59-6 |
| Molecular formula: | C20H26ClNO2S2 |
| Molecular weight: | 412.0 g/mol |
| SMILES: | CC1=C(SC=C1)C(=CCCN2CCCC(C2)C(=O)O)C3=C(C=CS3)C.Cl |
| Structural class: | |
| Other identifiers: |
(R)-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-3-piperidinecarboxylic acid, hydrochloride Gabitril N-(4,4-di(3-methylthien-2-yl)but-3-enyl)nipecotic acid NO 328 NO 329 |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 400 | -20℃ | in stock | - |
| Kehua Intelligence | 10mg | 98% | 73 | -20℃ | in stock | - |
| Kehua Intelligence | 50mg | 98% | 230 | -20℃ | in stock | - |
| Kehua Intelligence | 100mg | 98% | 448 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
Coming soon
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride
4.2 InChI
InChI=1S/C20H25NO2S2.ClH/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23;/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23);1H/t16-;/m1./s1
4.3 InChIKey
YUKARLAABCGMCN-PKLMIRHRSA-N
4.4 Canonical SMILES
CC1=C(SC=C1)C(=CCCN2CCCC(C2)C(=O)O)C3=C(C=CS3)C.Cl
4.5 Isomeric SMILES
CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C.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
-- No 3D model data available --
