7-(beta-Hydroxy-gamma-benzylpiperazinopropyl)theophylline
TL;DR: 7-(beta-Hydroxy-gamma-benzylpiperazinopropyl)theophylline (CAS 19971-94-9) is a chemical compound with molecular formula C21H28N6O3 and molecular weight 412.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-(2-hydroxy-4-phenyl-3-piperazin-1-ylbutyl)-1,3-dimethylpurine-2,6-dione
Also Known As: HBPPT, 7-(beta-Hydroxy-gamma-benzylpiperazinopropyl)theophylline, Theophylline, 7-(3-(4-benzyl-1-piperazinyl)-2-hydroxypropyl)-, 5-26-14-00058 (Beilstein Handbook Reference), 7-(2-hydroxy-4-phenyl-3-piperazin-1-ylbutyl)-1,3-dimethylpurine-2,6-dione
| Molecular Formula | C21H28N6O3 |
|---|---|
| Molecular Weight | 412.22 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 93.9 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 412.2223 |
| Heavy Atoms | 30 |
| Complexity | 622.0 |
Chemical Identifiers
| CAS Number | 19971-94-9 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(C(CC3=CC=CC=C3)N4CCNCC4)O |
| InChIKey | YLYYYPPNTJHUJD-UHFFFAOYSA-N |
Product Overview
7-(beta-Hydroxy-gamma-benzylpiperazinopropyl)theophylline (CAS 19971-94-9), with molecular formula C21H28N6O3 and molecular weight 412.22 g/mol. IUPAC: 7-(2-hydroxy-4-phenyl-3-piperazin-1-ylbutyl)-1,3-dimethylpurine-2,6-dione.
Chemical Property Profile of 7-(beta-Hydroxy-gamma-benzylpiperazinopropyl)theophylline
Property Insights of 7-(beta-Hydroxy-gamma-benzylpiperazinopropyl)theophylline
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 7-(beta-Hydroxy-gamma-benzylpiperazinopropyl)theophylline. The TPSA of 93.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 7-(beta-Hydroxy-gamma-benzylpiperazinopropyl)theophylline. Following Lipinski's Rule of Five, 7-(beta-Hydroxy-gamma-benzylpiperazinopropyl)theophylline has 2 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-(beta-Hydroxy-gamma-benzylpiperazinopropyl)theophylline?
The CAS number of 7-(beta-Hydroxy-gamma-benzylpiperazinopropyl)theophylline is 19971-94-9.
What is the molecular formula of 7-(beta-Hydroxy-gamma-benzylpiperazinopropyl)theophylline?
The molecular formula of 7-(beta-Hydroxy-gamma-benzylpiperazinopropyl)theophylline is C21H28N6O3.
What is the molecular weight of 7-(beta-Hydroxy-gamma-benzylpiperazinopropyl)theophylline?
The molecular weight of 7-(beta-Hydroxy-gamma-benzylpiperazinopropyl)theophylline is 412.22 g/mol.
Where can I buy 7-(beta-Hydroxy-gamma-benzylpiperazinopropyl)theophylline?
You can request a quote for 7-(beta-Hydroxy-gamma-benzylpiperazinopropyl)theophylline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7-(beta-Hydroxy-gamma-benzylpiperazinopropyl)theophylline?
Yes, KEHONG BIO provides custom synthesis services for 7-(beta-Hydroxy-gamma-benzylpiperazinopropyl)theophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.