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Molecule
Tiagabine Hydrochloride
CAS: 145821-59-6 · C20H26ClNO2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 145821-59-6
- Molecular Formula
- C20H26ClNO2S2
- Molecular Mass
- 412.02 g/mol
Identifiers
CAS Registry Number
145821-59-6
SMILES
Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl
InChI Key
YUKARLAABCGMCN-PKLMIRHRSA-N
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
Names and Synonyms
- Tiagabine Hydrochloride Common Name
- 3-Piperidinecarboxylic acid, 1-[4,4-bis(3-methyl-2-thienyl)-3-buten-1-yl]-, hydrochloride (1:1), (3R)- Synonym
- 3-Piperidinecarboxylic acid, 1-[4,4-bis(3-methyl-2-thienyl)-3-butenyl]-, hydrochloride, (R)- Synonym
- 3-Piperidinecarboxylic acid, 1-[4,4-bis(3-methyl-2-thienyl)-3-butenyl]-, hydrochloride, (3R)- Synonym
- Tiagabine hydrochloride Synonym
- Abbott 70569.1 Synonym
- Abbott 70569 hydrochloride Synonym
- ABT 569 Synonym
- NO 05-0328 Synonym
- NNC 05-0328 Synonym
- Tiabex Synonym
- Gabitril Synonym
- (3R)-1-[4,4-Bis(3-methylthien-2-yl)-3-butenyl]piperidine-3-carboxylic acid hydrochloride Synonym
- (3R)-1-[4,4-Bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 412.02 g/mol | CAS Common Chemistry |
| 412.02000000000004 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C1CN(CCC=C(C=2SC=CC2C)C=3SC=CC3C)CCC1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=YUKARLAABCGMCN-PKLMIRHRSA-N | CAS Common Chemistry |
| Melting Point | 192 °C (decomp) | CAS Common Chemistry |
| Name | Tiagabine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.540000000000006 Ų | RDKit |
| 40.54 Ų | RDKit | |
| 40.31 Ų | chempirical lib | |
| LogP | 5.466640000000005 | RDKit |
| 5.4666 | RDKit | |
| 5.16 | chempirical lib | |
| Molar Refractivity | 113.85580000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.45 | RDKit |
| Exact Mass | 411.10934875199996 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.
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MW = 412.02 g/mol. Edit any field — others recompute live.
