E-4031
TL;DR: E-4031 (CAS 113558-89-7) is a chemical compound with molecular formula C21H27N3O3S and molecular weight 401.1773 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
N-[4-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide
Also Known As: E-4031, E 4031, E-4031 (free base), E-4031 FREE BASE, KBio2_000033
Application Areas
Top 5 of 7 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C21H27N3O3S |
| Molecular Weight | 401.1773 g/mol |
| XLogP | 2.4 |
| Topological Polar Surface Area (TPSA) | 87.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 401.1773 Da |
| Heavy Atoms | 28 |
| Complexity | 603.0 |
| SMILES | CC1=NC(=CC=C1)CCN2CCC(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C |
| InChIKey | SRUISGSHWFJION-UHFFFAOYSA-N |
Product Description
Applications: E-4031 is used in pharmaceutical synthesis routes and API production, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies E-4031 (CAS 113558-89-7) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
A pharmaceutical intermediate supplied by CoreyChem, E-4031 (CAS 113558-89-7) has the molecular formula C21H27N3O3S and a molecular weight of 401.18 g/mol. It is also known as E-4031 and Tocris-1808.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of E-4031
Property Insights of E-4031
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for E-4031. The TPSA of 87.8 Ų falls within the moderate polarity range, balancing permeability and solubility for E-4031. Following Lipinski's Rule of Five, E-4031 has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of E-4031?
The CAS number of E-4031 is 113558-89-7.
What is the molecular formula of E-4031?
The molecular formula of E-4031 is C21H27N3O3S.
What is the molecular weight of E-4031?
The molecular weight of E-4031 is 401.1773 g/mol.
What are the applications of E-4031?
E-4031 is used in pharmaceutical synthesis routes and API production, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies E-4031 (CAS 113558-89-7) with custom synthesis...
Where can I buy E-4031?
You can request a quote for E-4031 directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for E-4031?
Yes, CoreyChem provides custom synthesis services for E-4031 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.