克仑硫䓬
TL;DR: 克仑硫䓬 (CAS 96125-53-0) is a chemical compound with molecular formula C22H25ClN2O4S and molecular weight 448.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
克仑硫䓬
[(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
Also Known As: Clentiazemum, 8-Chlorodiltiazem, Clentiazem [INN], Clentiazemum [INN-Latin], CLENTIAZEM [MI]
| Molecular Formula | C22H25ClN2O4S |
|---|---|
| Molecular Weight | 448.12 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 84.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 448.12234 |
| Heavy Atoms | 30 |
| Complexity | 600.0 |
Chemical Identifiers
| CAS Number | 96125-53-0 |
|---|---|
| SMILES | CC(=O)O[C@@H]1[C@@H](SC2=C(C=CC(=C2)Cl)N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC |
| InChIKey | GYKFWCDBQAFCLJ-RTWAWAEBSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
克仑硫䓬 (CAS 96125-53-0), with molecular formula C22H25ClN2O4S and molecular weight 448.12 g/mol. IUPAC: [(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.
Chemical Property Profile of 克仑硫䓬
Property Insights of 克仑硫䓬
The XLogP value of 3.7 indicates that 克仑硫䓬 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 84.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 克仑硫䓬. Following Lipinski's Rule of Five, 克仑硫䓬 has 0 hydrogen bond donor(s) and 6 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 克仑硫䓬?
The CAS number of 克仑硫䓬 is 96125-53-0.
What is the molecular formula of 克仑硫䓬?
The molecular formula of 克仑硫䓬 is C22H25ClN2O4S.
What is the molecular weight of 克仑硫䓬?
The molecular weight of 克仑硫䓬 is 448.12 g/mol.
Where can I buy 克仑硫䓬?
You can request a quote for 克仑硫䓬 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 克仑硫䓬?
Yes, KEHONG BIO provides custom synthesis services for 克仑硫䓬 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.