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115103-54-3

115103-54-3 structural image
Product Name: Tiagabine
Formula: C20H25NO2S2
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Solubility 2.11e-02 g/L
LogP 2.6
Collision Cross Section 184.5 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)]
Other Experimental Properties Mol wt: 215.71. White to off-white, odorless crystalline powder, mp 192 °C (decomposes) (Mengel). Specific optical rotation: -11 deg at 20 °C/D. pKa2 = 9.4. log Kow = 39.3 (pH 7.4). Solubility in water: 3%. Practically insoluble in hexane. /Hydrochloride/

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

COMPUTED DESCRIPTORS

Molecular Weight 375.6 g/mol
XLogP3 2.7
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 5
Rotatable Bond Count 6
Exact Mass 375.13267139 g/mol
Monoisotopic Mass 375.13267139 g/mol
Topological Polar Surface Area 97 Ų
Heavy Atom Count 25
Formal Charge 0
Complexity 474
Isotope Atom Count 0
Defined Atom Stereocenter Count 1
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Tiagabine is a piperidinemonocarboxylic acid that is (R)-nipecotic acid in which the hydrogen attached to the nitrogen has been replaced by a 1,1-bis(3-methyl-2-thienyl)but-1-en-4-yl group. A GABA reuptake inhibitor, it is used (generally as the hydrochloride salt) for the treatment of epilepsy. It has a role as a GABA reuptake inhibitor and an anticonvulsant. It is a piperidinemonocarboxylic acid, a beta-amino acid, a member of thiophenes and a tertiary amino compound. It is functionally related to a (R)-nipecotic acid. It is a conjugate base of a tiagabine(1+).

RELATED SUPPLIERS

SMS Lifesciences India Ltd (MAHI Drugs Pvt Ltd)

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product:115103-54-3 / 109857-64-9 Tiagabine 98%
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