Semotiadil fumarate
TL;DR: Semotiadil fumarate (CAS 116476-14-3) is a chemical compound with molecular formula C33H36N2O10S and molecular weight 652.20905 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(2R)-2-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one;(E)-but-2-enedioic acid
Also Known As: Semotiadil fumarate, Sesamodil fumarate, Sesamodil, Semotiadil, SEMOTIADIL FUMARATE [MI]
Technical Specifications
| Molecular Formula | C33H36N2O10S |
| Molecular Weight | 652.20905 g/mol |
| XLogP | 4.7252 |
| Topological Polar Surface Area (TPSA) | 170.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 13 |
| Exact Mass | 652.20905 Da |
| Heavy Atoms | 46 |
| Complexity | 880.0 |
| SMILES | CN1C2=CC=CC=C2S[C@@H](C1=O)C3=C(C=CC(=C3)OC)OCCCN(C)CCOC4=CC5=C(C=C4)OCO5.C(=C/C(=O)O)\C(=O)O |
| InChIKey | DIEJEELGDWGUCV-CNTJLTAHSA-N |
Chemical Property Profile of Semotiadil fumarate
Property Insights of Semotiadil fumarate
The XLogP value of 4.7252 indicates that Semotiadil fumarate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 170.0 Ų indicates high polarity, suggesting Semotiadil fumarate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Semotiadil fumarate has 2 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Semotiadil fumarate?
The CAS number of Semotiadil fumarate is 116476-14-3.
What is the molecular formula of Semotiadil fumarate?
The molecular formula of Semotiadil fumarate is C33H36N2O10S.
What is the molecular weight of Semotiadil fumarate?
The molecular weight of Semotiadil fumarate is 652.20905 g/mol.
Where can I buy Semotiadil fumarate?
You can request a quote for Semotiadil fumarate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Semotiadil fumarate?
Yes, CoreyChem provides custom synthesis services for Semotiadil fumarate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.