5-26-14-00060 (Beilstein Handbook Reference)
TL;DR: 5-26-14-00060 (Beilstein Handbook Reference) (CAS 56541-70-9) 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-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate
Also Known As: 5-26-14-00060 (Beilstein Handbook Reference), 7-(2-Benzoyloxy-3-(4-(m-chlorobenzyl)-1-piperazinyl)propyl)theophylline, Theophylline, 7-(2-benzoyloxy-3-(4-(m-chlorobenzyl)-1-piperazinyl)propyl)-, [1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate, 1-Piperazineethanol, 4-(m-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 | 880.0 |
Chemical Identifiers
| CAS Number | 56541-70-9 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CC4=CC(=CC=C4)Cl)OC(=O)C5=CC=CC=C5 |
| InChIKey | GXIDBXDJKNRNOI-UHFFFAOYSA-N |
Product Overview
5-26-14-00060 (Beilstein Handbook Reference) (CAS 56541-70-9), with molecular formula C28H31ClN6O4 and molecular weight 550.21 g/mol. IUPAC: [1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate.
Chemical Property Profile of 5-26-14-00060 (Beilstein Handbook Reference)
Property Insights of 5-26-14-00060 (Beilstein Handbook Reference)
The XLogP value of 3.1 indicates that 5-26-14-00060 (Beilstein Handbook Reference) 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 5-26-14-00060 (Beilstein Handbook Reference). Following Lipinski's Rule of Five, 5-26-14-00060 (Beilstein Handbook Reference) 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 5-26-14-00060 (Beilstein Handbook Reference)?
The CAS number of 5-26-14-00060 (Beilstein Handbook Reference) is 56541-70-9.
What is the molecular formula of 5-26-14-00060 (Beilstein Handbook Reference)?
The molecular formula of 5-26-14-00060 (Beilstein Handbook Reference) is C28H31ClN6O4.
What is the molecular weight of 5-26-14-00060 (Beilstein Handbook Reference)?
The molecular weight of 5-26-14-00060 (Beilstein Handbook Reference) is 550.21 g/mol.
Where can I buy 5-26-14-00060 (Beilstein Handbook Reference)?
You can request a quote for 5-26-14-00060 (Beilstein Handbook Reference) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-26-14-00060 (Beilstein Handbook Reference)?
Yes, KEHONG BIO provides custom synthesis services for 5-26-14-00060 (Beilstein Handbook Reference) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.