Theophylline, 7-(2-benzoyloxy-3-(4-(p-isopropylbenzyl)-1-piperazinyl)propyl)-
TL;DR: Theophylline, 7-(2-benzoyloxy-3-(4-(p-isopropylbenzyl)-1-piperazinyl)propyl)- (CAS 5653-81-6) is a chemical compound with molecular formula C31H38N6O4 and molecular weight 558.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-2-yl] benzoate
Also Known As: KST-1B5670, 5-26-14-00060 (Beilstein Handbook Reference), Theophylline, 7-(2-benzoyloxy-3-(4-(p-isopropylbenzyl)-1-piperazinyl)propyl)-, [1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-2-yl] benzoate, 1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)-3-{4-[4-(propan-2-yl)benzyl]piperazin-1-yl}propan-2-yl benzoate
| Molecular Formula | C31H38N6O4 |
|---|---|
| Molecular Weight | 558.30 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 91.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 10 |
| Exact Mass | 558.2955 |
| Heavy Atoms | 41 |
| Complexity | 910.0 |
Chemical Identifiers
| CAS Number | 5653-81-6 |
|---|---|
| SMILES | CC(C)C1=CC=C(C=C1)CN2CCN(CC2)CC(CN3C=NC4=C3C(=O)N(C(=O)N4C)C)OC(=O)C5=CC=CC=C5 |
| InChIKey | PQHHXSOADHTJQU-UHFFFAOYSA-N |
Product Overview
Theophylline, 7-(2-benzoyloxy-3-(4-(p-isopropylbenzyl)-1-piperazinyl)propyl)- (CAS 5653-81-6), with molecular formula C31H38N6O4 and molecular weight 558.30 g/mol. IUPAC: [1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-2-yl] benzoate.
Chemical Property Profile of Theophylline, 7-(2-benzoyloxy-3-(4-(p-isopropylbenzyl)-1-piperazinyl)propyl)-
Property Insights of Theophylline, 7-(2-benzoyloxy-3-(4-(p-isopropylbenzyl)-1-piperazinyl)propyl)-
The XLogP value of 3.6 indicates that Theophylline, 7-(2-benzoyloxy-3-(4-(p-isopropylbenzyl)-1-piperazinyl)propyl)- 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 Theophylline, 7-(2-benzoyloxy-3-(4-(p-isopropylbenzyl)-1-piperazinyl)propyl)-. Following Lipinski's Rule of Five, Theophylline, 7-(2-benzoyloxy-3-(4-(p-isopropylbenzyl)-1-piperazinyl)propyl)- 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 Theophylline, 7-(2-benzoyloxy-3-(4-(p-isopropylbenzyl)-1-piperazinyl)propyl)-?
The CAS number of Theophylline, 7-(2-benzoyloxy-3-(4-(p-isopropylbenzyl)-1-piperazinyl)propyl)- is 5653-81-6.
What is the molecular formula of Theophylline, 7-(2-benzoyloxy-3-(4-(p-isopropylbenzyl)-1-piperazinyl)propyl)-?
The molecular formula of Theophylline, 7-(2-benzoyloxy-3-(4-(p-isopropylbenzyl)-1-piperazinyl)propyl)- is C31H38N6O4.
What is the molecular weight of Theophylline, 7-(2-benzoyloxy-3-(4-(p-isopropylbenzyl)-1-piperazinyl)propyl)-?
The molecular weight of Theophylline, 7-(2-benzoyloxy-3-(4-(p-isopropylbenzyl)-1-piperazinyl)propyl)- is 558.30 g/mol.
Where can I buy Theophylline, 7-(2-benzoyloxy-3-(4-(p-isopropylbenzyl)-1-piperazinyl)propyl)-?
You can request a quote for Theophylline, 7-(2-benzoyloxy-3-(4-(p-isopropylbenzyl)-1-piperazinyl)propyl)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theophylline, 7-(2-benzoyloxy-3-(4-(p-isopropylbenzyl)-1-piperazinyl)propyl)-?
Yes, KEHONG BIO provides custom synthesis services for Theophylline, 7-(2-benzoyloxy-3-(4-(p-isopropylbenzyl)-1-piperazinyl)propyl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.