7-Butyl-3-methylxanthine
TL;DR: 7-Butyl-3-methylxanthine (CAS 55242-69-8) is a chemical compound with molecular formula C10H14N4O2 and molecular weight 222.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-butyl-3-methylpurine-2,6-dione
Also Known As: 7-butyl-3-methylxanthine, 7-butyl-3-methylpurine-2,6-dione, 7-Butyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione
| Molecular Formula | C10H14N4O2 |
|---|---|
| Molecular Weight | 222.11 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 67.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 222.11168 |
| Heavy Atoms | 16 |
| Complexity | 307.0 |
Chemical Identifiers
| CAS Number | 55242-69-8 |
|---|---|
| SMILES | CCCCN1C=NC2=C1C(=O)NC(=O)N2C |
| InChIKey | QMUGICMOASIURD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
7-Butyl-3-methylxanthine (CAS 55242-69-8), with molecular formula C10H14N4O2 and molecular weight 222.11 g/mol. IUPAC: 7-butyl-3-methylpurine-2,6-dione.
Chemical Property Profile of 7-Butyl-3-methylxanthine
Property Insights of 7-Butyl-3-methylxanthine
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 7-Butyl-3-methylxanthine. The TPSA of 67.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 7-Butyl-3-methylxanthine. Following Lipinski's Rule of Five, 7-Butyl-3-methylxanthine has 1 hydrogen bond donor(s) and 3 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-Butyl-3-methylxanthine?
The CAS number of 7-Butyl-3-methylxanthine is 55242-69-8.
What is the molecular formula of 7-Butyl-3-methylxanthine?
The molecular formula of 7-Butyl-3-methylxanthine is C10H14N4O2.
What is the molecular weight of 7-Butyl-3-methylxanthine?
The molecular weight of 7-Butyl-3-methylxanthine is 222.11 g/mol.
Where can I buy 7-Butyl-3-methylxanthine?
You can request a quote for 7-Butyl-3-methylxanthine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7-Butyl-3-methylxanthine?
Yes, KEHONG BIO provides custom synthesis services for 7-Butyl-3-methylxanthine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.