Tiagabine
TL;DR: Tiagabine (CAS 115103-54-3) is a chemical compound with molecular formula C20H25NO2S2 and molecular weight 375.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
Also Known As: tiagabine, Tiagabina, Gabitril, Tiagabinum, (R)-Tiagabine
| Molecular Formula | C20H25NO2S2 |
|---|---|
| Molecular Weight | 375.13 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 97.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 375.13266 |
| Heavy Atoms | 25 |
| Complexity | 474.0 |
| Solubility | 2.11e-02 g/L |
Chemical Identifiers
| CAS Number | 115103-54-3 |
|---|---|
| SMILES | CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C |
| InChIKey | PBJUNZJWGZTSKL-MRXNPFEDSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Tiagabine (CAS 115103-54-3), with molecular formula C20H25NO2S2 and molecular weight 375.13 g/mol. IUPAC: (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid.
Chemical Property Profile of Tiagabine
Property Insights of Tiagabine
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Tiagabine. The TPSA of 97.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Tiagabine. Following Lipinski's Rule of Five, Tiagabine has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Tiagabine?
The CAS number of Tiagabine is 115103-54-3.
What is the molecular formula of Tiagabine?
The molecular formula of Tiagabine is C20H25NO2S2.
What is the molecular weight of Tiagabine?
The molecular weight of Tiagabine is 375.13 g/mol.
Where can I buy Tiagabine?
You can request a quote for Tiagabine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Tiagabine?
Yes, KEHONG BIO provides custom synthesis services for Tiagabine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.