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Tiagabine hydrochloride

CAT: 0607-B3443-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-B3443-10Size:10 mg
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Description
GABA uptake inhibitor
CAS Number
145821-59-6
Product Name Alternative
(R)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl)piperidine-3-carboxylic acid hydrochloride
Purity
0.997
Form
A solid
Solubility
≥16.6 mg/mL in DMSO; ≥20.95 mg/mL in H2O; ≥21.35 mg/mL in EtOH
Smiles
CC(C=CS1)=C1/C(C2=C(C=CS2)C)=C/CCN3CCC[C@](C(O)=O)([H])C3.Cl
Molecular Formula
C20H26ClNO2S2
Molecular Weight
412.01
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Tiagabine Hydrochloride

Tiagabine hydrochloride is a hydrochloride resulting from the reaction of equimolar amounts of tiagabine and hydrogen chloride. A GABA reuptake inhibitor, it is used for the treatment of epilepsy. It has a role as an anticonvulsant and a GABA reuptake inhibitor. It contains a tiagabine(1+).

CAS Number145821-59-6
PubChem CID91274
IUPAC Name(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride
Molecular FormulaC20H26ClNO2S2
Molecular Weight412.0
Topological Polar Surface Area97
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count26
Formal Charge0
Complexity474
SMILES
CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C.Cl
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
InChIKey
YUKARLAABCGMCN-PKLMIRHRSA-N
Chemical Structure
2D Structure
2D structure of Tiagabine Hydrochloride
CAS: 145821-59-6
CID: 91274
Formula: C20H26ClNO2S2
MW: 412.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.0
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass411.1093491
Monoisotopic Mass411.1093491
Topological Polar Surface Area97 Ų
Heavy Atom Count26
Formal Charge0
Complexity474
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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