C20H22ClFN2O2S.2ClH.1/2H2O
TL;DR: C20H22ClFN2O2S.2ClH.1/2H2O (CAS 60811-15-6) is a chemical compound with molecular formula C20H24Cl3FN2O2S and molecular weight 480.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[4-(3-chloro-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride
Also Known As: C20H22ClFN2O2S.2ClH.1/2H2O, C20-H22-Cl-F-N2-O2-S.2Cl-H.1/2H2-O, 1-Piperazineethanol, 4-(8-chloro-10,11-dihydro-7-fluorodibenzo(b,f)thiepin-10-yl)-, 1-oxide, hydrochloride, hydrate (2:4:1), 2-[4-(3-chloro-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol dihydrochloride, 2-[4-(8-Chloro-7-fluoro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-1-oxo-1lambda~5~-piperazin-1-yl]ethan-1-ol--hydrogen chloride (1/2)
| Molecular Formula | C20H24Cl3FN2O2S |
|---|---|
| Molecular Weight | 480.06 g/mol |
| LogP | 4.6936 |
| Topological Polar Surface Area | 46.53 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 480.06082 |
| Heavy Atoms | 29 |
| Complexity | 850.4712 |
Chemical Identifiers
| CAS Number | 60811-15-6 |
|---|---|
| SMILES | C1C[N+](CCN1C2CC3=CC=CC=C3SC4=CC(=C(C=C24)Cl)F)(CCO)[O-].Cl.Cl |
Product Overview
C20H22ClFN2O2S.2ClH.1/2H2O (CAS 60811-15-6), with molecular formula C20H24Cl3FN2O2S and molecular weight 480.06 g/mol. IUPAC: 2-[4-(3-chloro-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride.
Chemical Property Profile of C20H22ClFN2O2S.2ClH.1/2H2O
Property Insights of C20H22ClFN2O2S.2ClH.1/2H2O
The XLogP value of 4.6936 indicates that C20H22ClFN2O2S.2ClH.1/2H2O is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 46.53 Ų, C20H22ClFN2O2S.2ClH.1/2H2O exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, C20H22ClFN2O2S.2ClH.1/2H2O has 1 hydrogen bond donor(s) and 4 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 C20H22ClFN2O2S.2ClH.1/2H2O?
The CAS number of C20H22ClFN2O2S.2ClH.1/2H2O is 60811-15-6.
What is the molecular formula of C20H22ClFN2O2S.2ClH.1/2H2O?
The molecular formula of C20H22ClFN2O2S.2ClH.1/2H2O is C20H24Cl3FN2O2S.
What is the molecular weight of C20H22ClFN2O2S.2ClH.1/2H2O?
The molecular weight of C20H22ClFN2O2S.2ClH.1/2H2O is 480.06 g/mol.
Where can I buy C20H22ClFN2O2S.2ClH.1/2H2O?
You can request a quote for C20H22ClFN2O2S.2ClH.1/2H2O directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C20H22ClFN2O2S.2ClH.1/2H2O?
Yes, KEHONG BIO provides custom synthesis services for C20H22ClFN2O2S.2ClH.1/2H2O and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.