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Tiagabine diol analog

CAT: 1459-CS-EO-02185Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1459-CS-EO-02185Size:1 Each
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Description
Tiagabine diol analog is listed under Impurity and is intended for analytical research, quality control and pharmaceutical reference standard applications. It is associated with Tiagabine. The product is supplied by Clearsynth under CAT No. CS-EO-02185. Clearsynth provides this compound for research and analytical use, with product information including CAS number, molecular formula, molecular weight and product enquiry details.
Overview
Useful research chemical for a range of applications.
CAS Number
2125725-84-8
Synonyms
Tiagabine diol analog
Molecular Formula
C 20 H 27 NO 4 S 2
Molecular Weight
409.6
Additionnal Information
Tiagabine diol analog is supplied with detailed characterization data compliant with regulatory guideline. Tiagabine diol analog can be used for analytical method development, method validation (AMV), Quality Control (QC) application for Abbreviated New Drug Application (ANDA), or during commercial production of Tiagabine.
Storage Conditions
Refer MSDS for complete information.
Applications Notes
Useful research chemical for a range of applications.
HSN Code
38229010
Hazard Compound
Refer MSDS for complete information.

Chemical Information

Tiagabine diol
CAS Number2125725-84-8
PubChem CID156596492
IUPAC Name(3R)-1-[3,4-dihydroxy-4,4-bis(3-methylthiophen-2-yl)butyl]piperidine-3-carboxylic acid
Molecular FormulaC20H27NO4S2
Molecular Weight409.6
XLogP0.2
Topological Polar Surface Area137
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity500
SMILES
CC1=C(SC=C1)C(C2=C(C=CS2)C)(C(CCN3CCC[C@H](C3)C(=O)O)O)O
InChI
InChI=1S/C20H27NO4S2/c1-13-6-10-26-17(13)20(25,18-14(2)7-11-27-18)16(22)5-9-21-8-3-4-15(12-21)19(23)24/h6-7,10-11,15-16,22,25H,3-5,8-9,12H2,1-2H3,(H,23,24)/t15-,16?/m1/s1
InChIKey
LRLPWDNQYQPWNA-AAFJCEBUSA-N
Chemical Structure
2D Structure
2D structure of Tiagabine diol
CAS: 2125725-84-8
CID: 156596492
Formula: C20H27NO4S2
MW: 409.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.6
XLogP30.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass409.13815069
Monoisotopic Mass409.13815069
Topological Polar Surface Area137 Ų
Heavy Atom Count27
Formal Charge0
Complexity500
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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