Theophylline, 8-hexyl-
TL;DR: Theophylline, 8-hexyl- (CAS 5429-37-8) is a chemical compound with molecular formula C13H20N4O2 and molecular weight 264.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-hexyl-1,3-dimethyl-7H-purine-2,6-dione
Also Known As: 8-Hexyltheophylline, Theophylline, 8-hexyl-, NCI Code, 14129, Xanthine, 1,3-dimethyl-8-hexyl-, Xanthine,3-dimethyl-8-hexyl-
| Molecular Formula | C13H20N4O2 |
|---|---|
| Molecular Weight | 264.16 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 69.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 264.15863 |
| Heavy Atoms | 19 |
| Complexity | 361.0 |
Chemical Identifiers
| CAS Number | 5429-37-8 |
|---|---|
| SMILES | CCCCCCC1=NC2=C(N1)C(=O)N(C(=O)N2C)C |
| InChIKey | SHZWWHZISZGGHB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Theophylline, 8-hexyl- (CAS 5429-37-8), with molecular formula C13H20N4O2 and molecular weight 264.16 g/mol. IUPAC: 8-hexyl-1,3-dimethyl-7H-purine-2,6-dione.
Chemical Property Profile of Theophylline, 8-hexyl-
Property Insights of Theophylline, 8-hexyl-
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Theophylline, 8-hexyl-. The TPSA of 69.3 Ų falls within the moderate polarity range, balancing permeability and solubility for Theophylline, 8-hexyl-. Following Lipinski's Rule of Five, Theophylline, 8-hexyl- 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 Theophylline, 8-hexyl-?
The CAS number of Theophylline, 8-hexyl- is 5429-37-8.
What is the molecular formula of Theophylline, 8-hexyl-?
The molecular formula of Theophylline, 8-hexyl- is C13H20N4O2.
What is the molecular weight of Theophylline, 8-hexyl-?
The molecular weight of Theophylline, 8-hexyl- is 264.16 g/mol.
Where can I buy Theophylline, 8-hexyl-?
You can request a quote for Theophylline, 8-hexyl- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theophylline, 8-hexyl-?
Yes, KEHONG BIO provides custom synthesis services for Theophylline, 8-hexyl- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.