Deacetyldiltiazem
TL;DR: Deacetyldiltiazem (CAS 42399-40-6) is a chemical compound with molecular formula C20H24N2O3S and molecular weight 372.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
Also Known As: Deacetyldiltiazem, Desacetyl Diltiazem, Deacetyl-d-diltiazem, diltiazem, DESACETYLDILTIAZEM
| Molecular Formula | C20H24N2O3S |
|---|---|
| Molecular Weight | 372.15 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 78.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 372.15076 |
| Heavy Atoms | 26 |
| Complexity | 468.0 |
Chemical Identifiers
| CAS Number | 42399-40-6 |
|---|---|
| SMILES | CN(C)CCN1C2=CC=CC=C2S[C@H]([C@H](C1=O)O)C3=CC=C(C=C3)OC |
| InChIKey | NZHUXMZTSSZXSB-MOPGFXCFSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Deacetyldiltiazem (CAS 42399-40-6), with molecular formula C20H24N2O3S and molecular weight 372.15 g/mol. IUPAC: (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.
Chemical Property Profile of Deacetyldiltiazem
Property Insights of Deacetyldiltiazem
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Deacetyldiltiazem. The TPSA of 78.3 Ų falls within the moderate polarity range, balancing permeability and solubility for Deacetyldiltiazem. Following Lipinski's Rule of Five, Deacetyldiltiazem 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 Deacetyldiltiazem?
The CAS number of Deacetyldiltiazem is 42399-40-6.
What is the molecular formula of Deacetyldiltiazem?
The molecular formula of Deacetyldiltiazem is C20H24N2O3S.
What is the molecular weight of Deacetyldiltiazem?
The molecular weight of Deacetyldiltiazem is 372.15 g/mol.
Where can I buy Deacetyldiltiazem?
You can request a quote for Deacetyldiltiazem directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Deacetyldiltiazem?
Yes, KEHONG BIO provides custom synthesis services for Deacetyldiltiazem and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.