7-(3-((2-Hydroxy-2-(4-hydroxy-3,5-xylyl)ethyl)amino)butyl)theophylline
TL;DR: 7-(3-((2-Hydroxy-2-(4-hydroxy-3,5-xylyl)ethyl)amino)butyl)theophylline (CAS 62401-93-8) is a chemical compound with molecular formula C21H29N5O4 and molecular weight 415.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione
Also Known As: D 5910, 5-26-14-00031 (Beilstein Handbook Reference), 7-(3-((2-Hydroxy-2-(4-hydroxy-3,5-xylyl)ethyl)amino)butyl)theophylline, Theophylline, 7-(3-((2-hydroxy-2-(4-hydroxy-3,5-xylyl)ethyl)amino)butyl)-, 7-(3-{[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino}butyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
| Molecular Formula | C21H29N5O4 |
|---|---|
| Molecular Weight | 415.22 g/mol |
| LogP | 0.85794 |
| Topological Polar Surface Area | 114.31 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 415.22195 |
| Heavy Atoms | 30 |
| Complexity | 1167.5457 |
Chemical Identifiers
| CAS Number | 62401-93-8 |
|---|---|
| SMILES | CC1=CC(=CC(=C1O)C)C(CNC(C)CCN2C=NC3=C2C(=O)N(C(=O)N3C)C)O |
Product Overview
7-(3-((2-Hydroxy-2-(4-hydroxy-3,5-xylyl)ethyl)amino)butyl)theophylline (CAS 62401-93-8), with molecular formula C21H29N5O4 and molecular weight 415.22 g/mol. IUPAC: 7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione.
Chemical Property Profile of 7-(3-((2-Hydroxy-2-(4-hydroxy-3,5-xylyl)ethyl)amino)butyl)theophylline
Property Insights of 7-(3-((2-Hydroxy-2-(4-hydroxy-3,5-xylyl)ethyl)amino)butyl)theophylline
The XLogP value of 0.85794 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 7-(3-((2-Hydroxy-2-(4-hydroxy-3,5-xylyl)ethyl)amino)butyl)theophylline. The TPSA of 114.31 Ų falls within the moderate polarity range, balancing permeability and solubility for 7-(3-((2-Hydroxy-2-(4-hydroxy-3,5-xylyl)ethyl)amino)butyl)theophylline. Following Lipinski's Rule of Five, 7-(3-((2-Hydroxy-2-(4-hydroxy-3,5-xylyl)ethyl)amino)butyl)theophylline has 3 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-(3-((2-Hydroxy-2-(4-hydroxy-3,5-xylyl)ethyl)amino)butyl)theophylline?
The CAS number of 7-(3-((2-Hydroxy-2-(4-hydroxy-3,5-xylyl)ethyl)amino)butyl)theophylline is 62401-93-8.
What is the molecular formula of 7-(3-((2-Hydroxy-2-(4-hydroxy-3,5-xylyl)ethyl)amino)butyl)theophylline?
The molecular formula of 7-(3-((2-Hydroxy-2-(4-hydroxy-3,5-xylyl)ethyl)amino)butyl)theophylline is C21H29N5O4.
What is the molecular weight of 7-(3-((2-Hydroxy-2-(4-hydroxy-3,5-xylyl)ethyl)amino)butyl)theophylline?
The molecular weight of 7-(3-((2-Hydroxy-2-(4-hydroxy-3,5-xylyl)ethyl)amino)butyl)theophylline is 415.22 g/mol.
Where can I buy 7-(3-((2-Hydroxy-2-(4-hydroxy-3,5-xylyl)ethyl)amino)butyl)theophylline?
You can request a quote for 7-(3-((2-Hydroxy-2-(4-hydroxy-3,5-xylyl)ethyl)amino)butyl)theophylline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7-(3-((2-Hydroxy-2-(4-hydroxy-3,5-xylyl)ethyl)amino)butyl)theophylline?
Yes, KEHONG BIO provides custom synthesis services for 7-(3-((2-Hydroxy-2-(4-hydroxy-3,5-xylyl)ethyl)amino)butyl)theophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.