Theophylline, 7-(2-benzoyloxy-3-(4-benzyl-1-piperazinyl)propyl)-
TL;DR: Theophylline, 7-(2-benzoyloxy-3-(4-benzyl-1-piperazinyl)propyl)- (CAS 19977-09-4) is a chemical compound with molecular formula C28H32N6O4 and molecular weight 516.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[1-(4-benzylpiperazin-1-yl)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate
Also Known As: Theophylline, 7-(2-benzoyloxy-3-(4-benzyl-1-piperazinyl)propyl)-, 1-(4-benzylpiperazin-1-yl)-3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)propan-2-yl benzoate, 1-Piperazineethanol, 4-benzyl-alpha-(1,3-dimethyl-7-xanthinylmethyl)-, benzoate (ester), [1-(4-benzylpiperazin-1-yl)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate, Theophylline, 7-[3-(4-benzyl-1-piperazinyl)-2-hydroxypropyl]-, benzoate (ester)
| Molecular Formula | C28H32N6O4 |
|---|---|
| Molecular Weight | 516.25 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 91.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 516.2485 |
| Heavy Atoms | 38 |
| Complexity | 837.0 |
Chemical Identifiers
| CAS Number | 19977-09-4 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CC4=CC=CC=C4)OC(=O)C5=CC=CC=C5 |
| InChIKey | NQHSINYNYSHERB-UHFFFAOYSA-N |
Product Overview
Theophylline, 7-(2-benzoyloxy-3-(4-benzyl-1-piperazinyl)propyl)- (CAS 19977-09-4), with molecular formula C28H32N6O4 and molecular weight 516.25 g/mol. IUPAC: [1-(4-benzylpiperazin-1-yl)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate.
Chemical Property Profile of Theophylline, 7-(2-benzoyloxy-3-(4-benzyl-1-piperazinyl)propyl)-
Property Insights of Theophylline, 7-(2-benzoyloxy-3-(4-benzyl-1-piperazinyl)propyl)-
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Theophylline, 7-(2-benzoyloxy-3-(4-benzyl-1-piperazinyl)propyl)-. The TPSA of 91.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Theophylline, 7-(2-benzoyloxy-3-(4-benzyl-1-piperazinyl)propyl)-. Following Lipinski's Rule of Five, Theophylline, 7-(2-benzoyloxy-3-(4-benzyl-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-benzyl-1-piperazinyl)propyl)-?
The CAS number of Theophylline, 7-(2-benzoyloxy-3-(4-benzyl-1-piperazinyl)propyl)- is 19977-09-4.
What is the molecular formula of Theophylline, 7-(2-benzoyloxy-3-(4-benzyl-1-piperazinyl)propyl)-?
The molecular formula of Theophylline, 7-(2-benzoyloxy-3-(4-benzyl-1-piperazinyl)propyl)- is C28H32N6O4.
What is the molecular weight of Theophylline, 7-(2-benzoyloxy-3-(4-benzyl-1-piperazinyl)propyl)-?
The molecular weight of Theophylline, 7-(2-benzoyloxy-3-(4-benzyl-1-piperazinyl)propyl)- is 516.25 g/mol.
Where can I buy Theophylline, 7-(2-benzoyloxy-3-(4-benzyl-1-piperazinyl)propyl)-?
You can request a quote for Theophylline, 7-(2-benzoyloxy-3-(4-benzyl-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-benzyl-1-piperazinyl)propyl)-?
Yes, KEHONG BIO provides custom synthesis services for Theophylline, 7-(2-benzoyloxy-3-(4-benzyl-1-piperazinyl)propyl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.