C20H23FN2S.2CH4O3S.1/2H2O
TL;DR: C20H23FN2S.2CH4O3S.1/2H2O (CAS 64359-48-4) is a chemical compound with molecular formula C22H31FN2O6S3 and molecular weight 534.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(2-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid
Also Known As: C20H23FN2S.2CH4O3S.1/2H2O, Piperazine, 1-(10,11-dihydro-7-fluoro-8-methyldibenzo(b,f)thiepin-10-yl)-4-methyl-, methanesulfonate, hydrate (2:4:1), C20-H23-F-N2-S.2C-H4-O3-S.1/2H2-O, 1-(2-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine; methanesulfonic acid, Methanesulfonic acid--1-(7-fluoro-8-methyl-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine (2/1)
| Molecular Formula | C22H31FN2O6S3 |
|---|---|
| Molecular Weight | 534.13 g/mol |
| LogP | 3.13792 |
| Topological Polar Surface Area | 115.22 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 1 |
| Exact Mass | 534.1328 |
| Heavy Atoms | 34 |
| Complexity | 1151.1157 |
Chemical Identifiers
| CAS Number | 64359-48-4 |
|---|---|
| SMILES | CC1=CC2=C(C=C1F)SC3=CC=CC=C3CC2N4CCN(CC4)C.CS(=O)(=O)O.CS(=O)(=O)O |
Product Overview
C20H23FN2S.2CH4O3S.1/2H2O (CAS 64359-48-4), with molecular formula C22H31FN2O6S3 and molecular weight 534.13 g/mol. IUPAC: 1-(2-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid.
Chemical Property Profile of C20H23FN2S.2CH4O3S.1/2H2O
Property Insights of C20H23FN2S.2CH4O3S.1/2H2O
The XLogP value of 3.13792 indicates that C20H23FN2S.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 C20H23FN2S.2CH4O3S.1/2H2O. Following Lipinski's Rule of Five, C20H23FN2S.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 C20H23FN2S.2CH4O3S.1/2H2O?
The CAS number of C20H23FN2S.2CH4O3S.1/2H2O is 64359-48-4.
What is the molecular formula of C20H23FN2S.2CH4O3S.1/2H2O?
The molecular formula of C20H23FN2S.2CH4O3S.1/2H2O is C22H31FN2O6S3.
What is the molecular weight of C20H23FN2S.2CH4O3S.1/2H2O?
The molecular weight of C20H23FN2S.2CH4O3S.1/2H2O is 534.13 g/mol.
Where can I buy C20H23FN2S.2CH4O3S.1/2H2O?
You can request a quote for C20H23FN2S.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 C20H23FN2S.2CH4O3S.1/2H2O?
Yes, KEHONG BIO provides custom synthesis services for C20H23FN2S.2CH4O3S.1/2H2O and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.