Deacetyl-N-monodemethyldiltiazem
TL;DR: Deacetyl-N-monodemethyldiltiazem (CAS 5350-59-4) is a chemical compound with molecular formula C19H23ClN2O3S and molecular weight 394.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-hydroxy-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
Also Known As: Deacetyl-n-monodemethyldiltiazem, deAcMe-diltiazem, KST-1B4985, KST-1B4986, 1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-5-(2-(methylamino)ethyl)-, monohydrochloride
| Molecular Formula | C19H23ClN2O3S |
|---|---|
| Molecular Weight | 394.11 g/mol |
| LogP | 2.8773 |
| Topological Polar Surface Area | 87.1 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 394.1118 |
| Heavy Atoms | 26 |
| Complexity | 442.0 |
Chemical Identifiers
| CAS Number | 5350-59-4 |
|---|---|
| SMILES | CNCCN1C2=CC=CC=C2SC(C(C1=O)O)C3=CC=C(C=C3)OC.Cl |
| InChIKey | WRRTVAXYYSGAOT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Deacetyl-N-monodemethyldiltiazem (CAS 5350-59-4), with molecular formula C19H23ClN2O3S and molecular weight 394.11 g/mol. IUPAC: 3-hydroxy-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride.
Chemical Property Profile of Deacetyl-N-monodemethyldiltiazem
Property Insights of Deacetyl-N-monodemethyldiltiazem
The XLogP value of 2.8773 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Deacetyl-N-monodemethyldiltiazem. The TPSA of 87.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Deacetyl-N-monodemethyldiltiazem. Following Lipinski's Rule of Five, Deacetyl-N-monodemethyldiltiazem has 3 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 Deacetyl-N-monodemethyldiltiazem?
The CAS number of Deacetyl-N-monodemethyldiltiazem is 5350-59-4.
What is the molecular formula of Deacetyl-N-monodemethyldiltiazem?
The molecular formula of Deacetyl-N-monodemethyldiltiazem is C19H23ClN2O3S.
What is the molecular weight of Deacetyl-N-monodemethyldiltiazem?
The molecular weight of Deacetyl-N-monodemethyldiltiazem is 394.11 g/mol.
Where can I buy Deacetyl-N-monodemethyldiltiazem?
You can request a quote for Deacetyl-N-monodemethyldiltiazem directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Deacetyl-N-monodemethyldiltiazem?
Yes, KEHONG BIO provides custom synthesis services for Deacetyl-N-monodemethyldiltiazem and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.