Compound 12354
TL;DR: Compound 12354 (CAS 70931-67-8) is a chemical compound with molecular formula C25H29FN2O5S and molecular weight 488.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-but-2-enedioic acid;1-(3-ethoxy-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Also Known As: Compound 12354, 2-Ethoxy-7-fluoro-11-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate, Piperazine, 1-(10,11-dihydro-8-ethoxy-3-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, (Z)-2-butenedioate (1:1), 8-Ethoxy-3-fluoro-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate, (E)-but-2-enedioic acid; 1-(3-ethoxy-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
| Molecular Formula | C25H29FN2O5S |
|---|---|
| Molecular Weight | 488.18 g/mol |
| LogP | 3.932 |
| Topological Polar Surface Area | 90.31 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 488.17813 |
| Heavy Atoms | 34 |
| Complexity | 1037.5967 |
Chemical Identifiers
| CAS Number | 70931-67-8 |
|---|---|
| SMILES | CCOC1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)C)C=CC(=C3)F.C(=C/C(=O)O)\C(=O)O |
Product Overview
Compound 12354 (CAS 70931-67-8), with molecular formula C25H29FN2O5S and molecular weight 488.18 g/mol. IUPAC: (E)-but-2-enedioic acid;1-(3-ethoxy-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
Chemical Property Profile of Compound 12354
Property Insights of Compound 12354
The XLogP value of 3.932 indicates that Compound 12354 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 90.31 Ų falls within the moderate polarity range, balancing permeability and solubility for Compound 12354. Following Lipinski's Rule of Five, Compound 12354 has 2 hydrogen bond donor(s) and 6 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 Compound 12354?
The CAS number of Compound 12354 is 70931-67-8.
What is the molecular formula of Compound 12354?
The molecular formula of Compound 12354 is C25H29FN2O5S.
What is the molecular weight of Compound 12354?
The molecular weight of Compound 12354 is 488.18 g/mol.
Where can I buy Compound 12354?
You can request a quote for Compound 12354 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Compound 12354?
Yes, KEHONG BIO provides custom synthesis services for Compound 12354 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.