7-(2-Benzoyloxy-3-(4-(p-chlorobenzyl)-1-piperazinyl)propyl)theophylline
TL;DR: 7-(2-Benzoyloxy-3-(4-(p-chlorobenzyl)-1-piperazinyl)propyl)theophylline (CAS 56541-07-2) is a chemical compound with molecular formula C28H31ClN6O4 and molecular weight 550.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate
Also Known As: KST-1B5671, 5-26-14-00060 (Beilstein Handbook Reference), 7-(2-Benzoyloxy-3-(4-(p-chlorobenzyl)-1-piperazinyl)propyl)theophylline, Theophylline, 7-(2-benzoyloxy-3-(4-(p-chlorobenzyl)-1-piperazinyl)propyl)-, 1-Piperazineethanol, 4-(p-chlorobenzyl)-alpha-(1,3-dimethyl-7-xanthinylmethyl)-, benzoate (ester)
| Molecular Formula | C28H31ClN6O4 |
|---|---|
| Molecular Weight | 550.21 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 91.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 550.20953 |
| Heavy Atoms | 39 |
| Complexity | 872.0 |
Chemical Identifiers
| CAS Number | 56541-07-2 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CC4=CC=C(C=C4)Cl)OC(=O)C5=CC=CC=C5 |
| InChIKey | HTDHYKOYSYOANF-UHFFFAOYSA-N |
Product Overview
7-(2-Benzoyloxy-3-(4-(p-chlorobenzyl)-1-piperazinyl)propyl)theophylline (CAS 56541-07-2), with molecular formula C28H31ClN6O4 and molecular weight 550.21 g/mol. IUPAC: [1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate.
Chemical Property Profile of 7-(2-Benzoyloxy-3-(4-(p-chlorobenzyl)-1-piperazinyl)propyl)theophylline
Property Insights of 7-(2-Benzoyloxy-3-(4-(p-chlorobenzyl)-1-piperazinyl)propyl)theophylline
The XLogP value of 3.1 indicates that 7-(2-Benzoyloxy-3-(4-(p-chlorobenzyl)-1-piperazinyl)propyl)theophylline is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 91.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 7-(2-Benzoyloxy-3-(4-(p-chlorobenzyl)-1-piperazinyl)propyl)theophylline. Following Lipinski's Rule of Five, 7-(2-Benzoyloxy-3-(4-(p-chlorobenzyl)-1-piperazinyl)propyl)theophylline has 0 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 7-(2-Benzoyloxy-3-(4-(p-chlorobenzyl)-1-piperazinyl)propyl)theophylline?
The CAS number of 7-(2-Benzoyloxy-3-(4-(p-chlorobenzyl)-1-piperazinyl)propyl)theophylline is 56541-07-2.
What is the molecular formula of 7-(2-Benzoyloxy-3-(4-(p-chlorobenzyl)-1-piperazinyl)propyl)theophylline?
The molecular formula of 7-(2-Benzoyloxy-3-(4-(p-chlorobenzyl)-1-piperazinyl)propyl)theophylline is C28H31ClN6O4.
What is the molecular weight of 7-(2-Benzoyloxy-3-(4-(p-chlorobenzyl)-1-piperazinyl)propyl)theophylline?
The molecular weight of 7-(2-Benzoyloxy-3-(4-(p-chlorobenzyl)-1-piperazinyl)propyl)theophylline is 550.21 g/mol.
Where can I buy 7-(2-Benzoyloxy-3-(4-(p-chlorobenzyl)-1-piperazinyl)propyl)theophylline?
You can request a quote for 7-(2-Benzoyloxy-3-(4-(p-chlorobenzyl)-1-piperazinyl)propyl)theophylline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7-(2-Benzoyloxy-3-(4-(p-chlorobenzyl)-1-piperazinyl)propyl)theophylline?
Yes, KEHONG BIO provides custom synthesis services for 7-(2-Benzoyloxy-3-(4-(p-chlorobenzyl)-1-piperazinyl)propyl)theophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.