AE-641/00613009
TL;DR: AE-641/00613009 (CAS 39889-98-0) is a chemical compound with molecular formula C24H30N2O2S2 and molecular weight 442.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Also Known As: AE-641/00613009, 1-[10,11-Dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine, 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[8-(methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine, 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine, 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[8-(methylthio)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine
| Molecular Formula | C24H30N2O2S2 |
|---|---|
| Molecular Weight | 442.17 g/mol |
| LogP | 4.2 |
| Topological Polar Surface Area | 75.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 442.17487 |
| Heavy Atoms | 30 |
| Complexity | 539.0 |
Chemical Identifiers
| CAS Number | 39889-98-0 |
|---|---|
| SMILES | CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCC5OCCO5 |
| InChIKey | BJWPYCBMSGGWGZ-UHFFFAOYSA-N |
Product Overview
AE-641/00613009 (CAS 39889-98-0), with molecular formula C24H30N2O2S2 and molecular weight 442.17 g/mol. IUPAC: 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.
Chemical Property Profile of AE-641/00613009
Property Insights of AE-641/00613009
The XLogP value of 4.2 indicates that AE-641/00613009 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 75.5 Ų falls within the moderate polarity range, balancing permeability and solubility for AE-641/00613009. Following Lipinski's Rule of Five, AE-641/00613009 has 0 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 AE-641/00613009?
The CAS number of AE-641/00613009 is 39889-98-0.
What is the molecular formula of AE-641/00613009?
The molecular formula of AE-641/00613009 is C24H30N2O2S2.
What is the molecular weight of AE-641/00613009?
The molecular weight of AE-641/00613009 is 442.17 g/mol.
Where can I buy AE-641/00613009?
You can request a quote for AE-641/00613009 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AE-641/00613009?
Yes, KEHONG BIO provides custom synthesis services for AE-641/00613009 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.