C21H26N2S.CH4O3S.1/2H2O
TL;DR: C21H26N2S.CH4O3S.1/2H2O (CAS 84964-85-2) is a chemical compound with molecular formula C22H30N2O3S2 and molecular weight 434.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid
Also Known As: C21H26N2S.CH4O3S.1/2H2O, 3-Ethyl-11-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin methanesulfonate hemihydrate, C21-H26-N2-S.C-H4-O3-S.1/2H2-O, Piperazine, 1-(10,11-dihydro-7-ethyldibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate, hydrate (2:2:1), N,N-Dimethyl-3-(3-ethyl-9H-thioxanthen-9-ylidene)-1-propanamine fumarate
| Molecular Formula | C22H30N2O3S2 |
|---|---|
| Molecular Weight | 434.17 g/mol |
| LogP | 3.7488 |
| Topological Polar Surface Area | 60.85 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 434.1698 |
| Heavy Atoms | 29 |
| Complexity | 930.8236 |
Chemical Identifiers
| CAS Number | 84964-85-2 |
|---|---|
| SMILES | CCC1=CC2=C(C=C1)C(CC3=CC=CC=C3S2)N4CCN(CC4)C.CS(=O)(=O)O |
Product Overview
C21H26N2S.CH4O3S.1/2H2O (CAS 84964-85-2), with molecular formula C22H30N2O3S2 and molecular weight 434.17 g/mol. IUPAC: 1-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid.
Chemical Property Profile of C21H26N2S.CH4O3S.1/2H2O
Property Insights of C21H26N2S.CH4O3S.1/2H2O
The XLogP value of 3.7488 indicates that C21H26N2S.CH4O3S.1/2H2O is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 60.85 Ų falls within the moderate polarity range, balancing permeability and solubility for C21H26N2S.CH4O3S.1/2H2O. Following Lipinski's Rule of Five, C21H26N2S.CH4O3S.1/2H2O has 1 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 C21H26N2S.CH4O3S.1/2H2O?
The CAS number of C21H26N2S.CH4O3S.1/2H2O is 84964-85-2.
What is the molecular formula of C21H26N2S.CH4O3S.1/2H2O?
The molecular formula of C21H26N2S.CH4O3S.1/2H2O is C22H30N2O3S2.
What is the molecular weight of C21H26N2S.CH4O3S.1/2H2O?
The molecular weight of C21H26N2S.CH4O3S.1/2H2O is 434.17 g/mol.
Where can I buy C21H26N2S.CH4O3S.1/2H2O?
You can request a quote for C21H26N2S.CH4O3S.1/2H2O directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C21H26N2S.CH4O3S.1/2H2O?
Yes, KEHONG BIO provides custom synthesis services for C21H26N2S.CH4O3S.1/2H2O and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.