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145821-59-6 | 3-Piperidinecarboxylic acid, 1-[4,4-bis(3-methyl-2-thienyl)-3-buten-1-yl]-, hydrochloride (1:1), (3R)-
CAS No: 145821-59-6 Catalog No: AG001DFU MDL No:MFCD07369025
Product Description
Catalog Number:
AG001DFU
Chemical Name:
3-Piperidinecarboxylic acid, 1-[4,4-bis(3-methyl-2-thienyl)-3-buten-1-yl]-, hydrochloride (1:1), (3R)-
CAS Number:
145821-59-6
Molecular Formula:
C20H26ClNO2S2
Molecular Weight:
412.0089
MDL Number:
MFCD07369025
IUPAC Name:
(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride
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
InChI Key:
YUKARLAABCGMCN-PKLMIRHRSA-N
SMILES:
OC(=O)[C@@H]1CCCN(C1)CCC=C(c1sccc1C)c1sccc1C.Cl
UNII:
DQH6T6D8OY
Properties
Complexity:
474
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
411.109g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
412.003g/mol
Monoisotopic Mass:
411.109g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
97A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
| Title | Journal |
|---|---|
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| Identification of tiagabine degradation products using liquid chromatography with electrospray ionization multistage mass spectrometry and ultra-performance liquid chromatography/high-resolution mass spectrometry. | Rapid communications in mass spectrometry : RCM 20120215 |
| Combinational spinal GAD65 gene delivery and systemic GABA-mimetic treatment for modulation of spasticity. | PloS one 20120101 |
| [11C]flumazenil binding is increased in a dose-dependent manner with tiagabine-induced elevations in GABA levels. | PloS one 20120101 |
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| A steered molecular dynamics study of binding and translocation processes in the GABA transporter. | PloS one 20120101 |
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| Selective GABA transporter inhibitors tiagabine and EF1502 exhibit mechanistic differences in their ability to modulate the ataxia and anticonvulsant action of the extrasynaptic GABA(A) receptor agonist gaboxadol. | The Journal of pharmacology and experimental therapeutics 20110701 |
| Analyte and internal standard cross signal contributions and their impact on quantitation in LC-MS based bioanalysis. | Journal of chromatography. B, Analytical technologies in the biomedical and life sciences 20110701 |
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| A convergent approach to (R)-Tiagabine by a regio- and stereocontrolled hydroiodination of alkynes. | Organic & biomolecular chemistry 20100807 |
| Intrinsic activation of GABA(A) receptors suppresses epileptiform activity in the cerebral cortex of immature mice. | Epilepsia 20100801 |
| Homology modelling of the GABA transporter and analysis of tiagabine binding. | ChemMedChem 20100705 |
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