Dehydrochlothepin
TL;DR: Dehydrochlothepin (CAS 54986-53-7) is a chemical compound with molecular formula C19H19ClN2S and molecular weight 342.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(3-chlorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Also Known As: Dehydrochlothepin, Dehydroclothepin, 8-Chloro-10-(4-methylpiperazino)dibenzo(b,f)thiepin, 5-23-02-00448 (Beilstein Handbook Reference), 1-(8-chlorodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
| Molecular Formula | C19H19ClN2S |
|---|---|
| Molecular Weight | 342.10 g/mol |
| LogP | 4.8 |
| Topological Polar Surface Area | 31.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 342.09573 |
| Heavy Atoms | 23 |
| Complexity | 447.0 |
Chemical Identifiers
| CAS Number | 54986-53-7 |
|---|---|
| SMILES | CN1CCN(CC1)C2=CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl |
| InChIKey | QBQNBLXYDPHRPV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Dehydrochlothepin (CAS 54986-53-7), with molecular formula C19H19ClN2S and molecular weight 342.10 g/mol. IUPAC: 1-(3-chlorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
Chemical Property Profile of Dehydrochlothepin
Property Insights of Dehydrochlothepin
The XLogP value of 4.8 indicates that Dehydrochlothepin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 31.8 Ų, Dehydrochlothepin exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Dehydrochlothepin has 0 hydrogen bond donor(s) and 3 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 Dehydrochlothepin?
The CAS number of Dehydrochlothepin is 54986-53-7.
What is the molecular formula of Dehydrochlothepin?
The molecular formula of Dehydrochlothepin is C19H19ClN2S.
What is the molecular weight of Dehydrochlothepin?
The molecular weight of Dehydrochlothepin is 342.10 g/mol.
Where can I buy Dehydrochlothepin?
You can request a quote for Dehydrochlothepin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dehydrochlothepin?
Yes, KEHONG BIO provides custom synthesis services for Dehydrochlothepin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.