Compound 123330
TL;DR: Compound 123330 (CAS 70931-58-7) is a chemical compound with molecular formula C25H29FN2O4S and molecular weight 472.18 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-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Also Known As: Compound 123330, 2-Ethyl-7-fluoro-11-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate, Piperazine, 1-(10,11-dihydro-8-ethyl-3-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, (Z)-2-butenedioate (1:1), 1-(10,11-Dihydro-8-ethyl-3-fluorodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine maleate, 8-Ethyl-3-fluoro-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate
| Molecular Formula | C25H29FN2O4S |
|---|---|
| Molecular Weight | 472.18 g/mol |
| LogP | 4.0957 |
| Topological Polar Surface Area | 81.08 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 472.1832 |
| Heavy Atoms | 33 |
| Complexity | 1019.06213 |
Chemical Identifiers
| CAS Number | 70931-58-7 |
|---|---|
| SMILES | CCC1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)C)C=CC(=C3)F.C(=C/C(=O)O)\C(=O)O |
Product Overview
Compound 123330 (CAS 70931-58-7), with molecular formula C25H29FN2O4S and molecular weight 472.18 g/mol. IUPAC: (E)-but-2-enedioic acid;1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
Chemical Property Profile of Compound 123330
Property Insights of Compound 123330
The XLogP value of 4.0957 indicates that Compound 123330 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.08 Ų falls within the moderate polarity range, balancing permeability and solubility for Compound 123330. Following Lipinski's Rule of Five, Compound 123330 has 2 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 Compound 123330?
The CAS number of Compound 123330 is 70931-58-7.
What is the molecular formula of Compound 123330?
The molecular formula of Compound 123330 is C25H29FN2O4S.
What is the molecular weight of Compound 123330?
The molecular weight of Compound 123330 is 472.18 g/mol.
Where can I buy Compound 123330?
You can request a quote for Compound 123330 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Compound 123330?
Yes, KEHONG BIO provides custom synthesis services for Compound 123330 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.