C22H26N2S.CH4O3S.1/2H2O
TL;DR: C22H26N2S.CH4O3S.1/2H2O (CAS 54997-58-9) is a chemical compound with molecular formula C23H30N2O3S2 and molecular weight 446.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methanesulfonic acid;1-methyl-4-(3-propan-2-ylbenzo[b][1]benzothiepin-5-yl)piperazine
Also Known As: C22H26N2S.CH4O3S.1/2H2O, Piperazine, 1-methyl-4-(8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-, methanesulfonate, hydrate (2:2:1), 1-Methyl-4-(8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)piperazine methanesulfonate hydrate, C22-H26-N2-S.C-H4-O3-S.1/2H2-O, methanesulfonic acid; 1-methyl-4-(3-propan-2-ylbenzo[b][1]benzothiepin-5-yl)piperazine
| Molecular Formula | C23H30N2O3S2 |
|---|---|
| Molecular Weight | 446.17 g/mol |
| LogP | 4.5241 |
| Topological Polar Surface Area | 60.85 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 446.1698 |
| Heavy Atoms | 30 |
| Complexity | 1016.4938 |
Chemical Identifiers
| CAS Number | 54997-58-9 |
|---|---|
| SMILES | CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C=C2N4CCN(CC4)C.CS(=O)(=O)O |
Product Overview
C22H26N2S.CH4O3S.1/2H2O (CAS 54997-58-9), with molecular formula C23H30N2O3S2 and molecular weight 446.17 g/mol. IUPAC: methanesulfonic acid;1-methyl-4-(3-propan-2-ylbenzo[b][1]benzothiepin-5-yl)piperazine.
Chemical Property Profile of C22H26N2S.CH4O3S.1/2H2O
Property Insights of C22H26N2S.CH4O3S.1/2H2O
The XLogP value of 4.5241 indicates that C22H26N2S.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 C22H26N2S.CH4O3S.1/2H2O. Following Lipinski's Rule of Five, C22H26N2S.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 C22H26N2S.CH4O3S.1/2H2O?
The CAS number of C22H26N2S.CH4O3S.1/2H2O is 54997-58-9.
What is the molecular formula of C22H26N2S.CH4O3S.1/2H2O?
The molecular formula of C22H26N2S.CH4O3S.1/2H2O is C23H30N2O3S2.
What is the molecular weight of C22H26N2S.CH4O3S.1/2H2O?
The molecular weight of C22H26N2S.CH4O3S.1/2H2O is 446.17 g/mol.
Where can I buy C22H26N2S.CH4O3S.1/2H2O?
You can request a quote for C22H26N2S.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 C22H26N2S.CH4O3S.1/2H2O?
Yes, KEHONG BIO provides custom synthesis services for C22H26N2S.CH4O3S.1/2H2O and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.