AE-641/30117021
TL;DR: AE-641/30117021 (CAS 70931-51-0) is a chemical compound with molecular formula C25H31FN2O2S and molecular weight 442.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl acetate
Also Known As: AE-641/30117021, F9994-0521, 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl acetate, 2-{4-[14-fluoro-6-(propan-2-yl)-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-yl]piperazin-1-yl}ethyl acetate, 10-[4-(2-Acetoxyethyl)piperazino]-3-fluoro-8-isopropyl-10,11-dihydrodibenzo(b,f)thiepin
| Molecular Formula | C25H31FN2O2S |
|---|---|
| Molecular Weight | 442.21 g/mol |
| LogP | 4.8782 |
| Topological Polar Surface Area | 32.78 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 442.209 |
| Heavy Atoms | 31 |
| Complexity | 941.1144 |
Chemical Identifiers
| CAS Number | 70931-51-0 |
|---|---|
| SMILES | CC(C)C1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)CCOC(=O)C)C=CC(=C3)F |
Product Overview
AE-641/30117021 (CAS 70931-51-0), with molecular formula C25H31FN2O2S and molecular weight 442.21 g/mol. IUPAC: 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl acetate.
Chemical Property Profile of AE-641/30117021
Property Insights of AE-641/30117021
The XLogP value of 4.8782 indicates that AE-641/30117021 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 32.78 Ų, AE-641/30117021 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, AE-641/30117021 has 0 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 AE-641/30117021?
The CAS number of AE-641/30117021 is 70931-51-0.
What is the molecular formula of AE-641/30117021?
The molecular formula of AE-641/30117021 is C25H31FN2O2S.
What is the molecular weight of AE-641/30117021?
The molecular weight of AE-641/30117021 is 442.21 g/mol.
Where can I buy AE-641/30117021?
You can request a quote for AE-641/30117021 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AE-641/30117021?
Yes, KEHONG BIO provides custom synthesis services for AE-641/30117021 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.