C19H21ClN2S.2CH4O3S.1/2H2O
TL;DR: C19H21ClN2S.2CH4O3S.1/2H2O (CAS 54920-90-0) is a chemical compound with molecular formula C21H29ClN2O6S3 and molecular weight 536.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(4-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid
Also Known As: C19H21ClN2S.2CH4O3S.1/2H2O, 9-Chloro-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin dimethanesulfonate 1/2H2O, Piperazine, 1-(9-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, methanesulfonate, hydrate (2:4:1), C19-H21-Cl-N2-S.2C-H4-O3-S.1/2H2-O, 1-(4-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine; methanesulfonic acid
| Molecular Formula | C21H29ClN2O6S3 |
|---|---|
| Molecular Weight | 536.09 g/mol |
| LogP | 3.3438 |
| Topological Polar Surface Area | 115.22 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 1 |
| Exact Mass | 536.08765 |
| Heavy Atoms | 33 |
| Complexity | 1104.34 |
Chemical Identifiers
| CAS Number | 54920-90-0 |
|---|---|
| SMILES | CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C(=CC=C4)Cl.CS(=O)(=O)O.CS(=O)(=O)O |
Product Overview
C19H21ClN2S.2CH4O3S.1/2H2O (CAS 54920-90-0), with molecular formula C21H29ClN2O6S3 and molecular weight 536.09 g/mol. IUPAC: 1-(4-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid.
Chemical Property Profile of C19H21ClN2S.2CH4O3S.1/2H2O
Property Insights of C19H21ClN2S.2CH4O3S.1/2H2O
The XLogP value of 3.3438 indicates that C19H21ClN2S.2CH4O3S.1/2H2O is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 115.22 Ų falls within the moderate polarity range, balancing permeability and solubility for C19H21ClN2S.2CH4O3S.1/2H2O. Following Lipinski's Rule of Five, C19H21ClN2S.2CH4O3S.1/2H2O has 2 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of C19H21ClN2S.2CH4O3S.1/2H2O?
The CAS number of C19H21ClN2S.2CH4O3S.1/2H2O is 54920-90-0.
What is the molecular formula of C19H21ClN2S.2CH4O3S.1/2H2O?
The molecular formula of C19H21ClN2S.2CH4O3S.1/2H2O is C21H29ClN2O6S3.
What is the molecular weight of C19H21ClN2S.2CH4O3S.1/2H2O?
The molecular weight of C19H21ClN2S.2CH4O3S.1/2H2O is 536.09 g/mol.
Where can I buy C19H21ClN2S.2CH4O3S.1/2H2O?
You can request a quote for C19H21ClN2S.2CH4O3S.1/2H2O directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C19H21ClN2S.2CH4O3S.1/2H2O?
Yes, KEHONG BIO provides custom synthesis services for C19H21ClN2S.2CH4O3S.1/2H2O and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.