7-(2-Hydroxy-3-(4-butyl-1-piperazinyl)propyl)theophylline
TL;DR: 7-(2-Hydroxy-3-(4-butyl-1-piperazinyl)propyl)theophylline (CAS 56521-78-9) is a chemical compound with molecular formula C18H30N6O3 and molecular weight 378.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-[3-(4-butylpiperazin-1-yl)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
Also Known As: 7-(2-Hydroxy-3-(4-butyl-1-piperazinyl)propyl)theophylline, 5-26-14-00057 (Beilstein Handbook Reference), 7-[3-(4-Butyl-1-piperazinyl)-2-hydroxypropyl]theophyline, Theophylline, 7-(3-(4-butyl-1-piperazinyl)-2-hydroxypropyl)-, 7-[3-(4-butylpiperazin-1-yl)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
| Molecular Formula | C18H30N6O3 |
|---|---|
| Molecular Weight | 378.24 g/mol |
| LogP | 0.0 |
| Topological Polar Surface Area | 85.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 378.23795 |
| Heavy Atoms | 27 |
| Complexity | 539.0 |
Chemical Identifiers
| CAS Number | 56521-78-9 |
|---|---|
| SMILES | CCCCN1CCN(CC1)CC(CN2C=NC3=C2C(=O)N(C(=O)N3C)C)O |
| InChIKey | ISHRBESAKSJFSA-UHFFFAOYSA-N |
Product Overview
7-(2-Hydroxy-3-(4-butyl-1-piperazinyl)propyl)theophylline (CAS 56521-78-9), with molecular formula C18H30N6O3 and molecular weight 378.24 g/mol. IUPAC: 7-[3-(4-butylpiperazin-1-yl)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione.
Chemical Property Profile of 7-(2-Hydroxy-3-(4-butyl-1-piperazinyl)propyl)theophylline
Property Insights of 7-(2-Hydroxy-3-(4-butyl-1-piperazinyl)propyl)theophylline
The XLogP value of 0.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 7-(2-Hydroxy-3-(4-butyl-1-piperazinyl)propyl)theophylline. The TPSA of 85.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 7-(2-Hydroxy-3-(4-butyl-1-piperazinyl)propyl)theophylline. Following Lipinski's Rule of Five, 7-(2-Hydroxy-3-(4-butyl-1-piperazinyl)propyl)theophylline has 1 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 7-(2-Hydroxy-3-(4-butyl-1-piperazinyl)propyl)theophylline?
The CAS number of 7-(2-Hydroxy-3-(4-butyl-1-piperazinyl)propyl)theophylline is 56521-78-9.
What is the molecular formula of 7-(2-Hydroxy-3-(4-butyl-1-piperazinyl)propyl)theophylline?
The molecular formula of 7-(2-Hydroxy-3-(4-butyl-1-piperazinyl)propyl)theophylline is C18H30N6O3.
What is the molecular weight of 7-(2-Hydroxy-3-(4-butyl-1-piperazinyl)propyl)theophylline?
The molecular weight of 7-(2-Hydroxy-3-(4-butyl-1-piperazinyl)propyl)theophylline is 378.24 g/mol.
Where can I buy 7-(2-Hydroxy-3-(4-butyl-1-piperazinyl)propyl)theophylline?
You can request a quote for 7-(2-Hydroxy-3-(4-butyl-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-Hydroxy-3-(4-butyl-1-piperazinyl)propyl)theophylline?
Yes, KEHONG BIO provides custom synthesis services for 7-(2-Hydroxy-3-(4-butyl-1-piperazinyl)propyl)theophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.