Tiagabine ethyl ester

Base Information

Chemical Name:Tiagabine ethyl ester
CAS No.:145821-58-5
Molecular Formula:C22H29 N O2 S2
Molecular Weight:403.61
Hs Code.:
UNII:DV2DX6QW4G
DSSTox Substance ID:DTXSID70468496
Nikkaji Number:J3.663.223B
Mol file:145821-58-5.mol

Synonyms:Tiagabine ethyl ester;145821-58-5;Ethyl tiagabinate;DV2DX6QW4G;UNII-DV2DX6QW4G;Ethyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;2-thienyl)-3-butenyl]-, ethyl ester, (3R)-;Ethyl (3R)-1-(4,4-bis(3-methylthien-2-yl)-3-butenyl)piperidine-3-carboxylate;Ethyl (3R)-1-(4,4-bis(3-methyl-2-thienyl)-3-buten-1-yl)-3-piperidinecarboxylate;3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-buten-1-yl)-, ethyl ester, (3R)-;PIP017;DTXSID70468496;NSGCWILIYQUGIO-GOSISDBHSA-N;2-THIENYL)-3-BUTENYL]-,ETHYL ESTER,(3R)-

Suppliers and Price of Tiagabine ethyl ester

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Total 9 raw suppliers

Chemical Property of Tiagabine ethyl ester

Chemical Property:

Vapor Pressure:0mmHg at 25°C
Refractive Index:1.575
Boiling Point:534.78°C at 760 mmHg
PKA:7.98±0.10(Predicted)
Flash Point:277.225°C
PSA：86.02000
Density:1.145g/cm³
LogP:5.46120
XLogP3:5.6
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:8
Exact Mass:403.16397151
Heavy Atom Count:27
Complexity:502

Purity/Quality:: 98% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCOC(=O)C1CCCN(C1)CCC=C(C2=C(C=CS2)C)C3=C(C=CS3)C
Isomeric SMILES:CCOC(=O)[C@@H]1CCCN(C1)CCC=C(C2=C(C=CS2)C)C3=C(C=CS3)C

Technology Process of Tiagabine ethyl ester

There total 20 articles about Tiagabine ethyl ester which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 76.0%

: 1238888-42-0
ethyl (3R)-1-[(Z)-4-iodo-4-(3-methyl-2-thienyl)-3-butenyl]hexahydro-3-pyridinecarboxylate

: 177735-09-0
6-(3-methylthiophen-2-yl)boronic acid

: 145821-58-5
ethyl (R)-1-<4,4-bis(3-methyl-2-thienyl)-3-butenyl>-3-piperidinecarboxylate

Guidance literature:: ethyl (3R)-1-[(Z)-4-iodo-4-(3-methyl-2-thienyl)-3-butenyl]hexahydro-3-pyridinecarboxylate; With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate; In 1,2-dimethoxyethane; water; at 20 ℃; for 0.25h; Inert atmosphere;

6-(3-methylthiophen-2-yl)boronic acid; In 1,2-dimethoxyethane; ethanol; water; at 90 ℃; Inert atmosphere;
DOI:10.1039/c005042c