8-(3-Cyclohexen-1-yl)theophylline
TL;DR: 8-(3-Cyclohexen-1-yl)theophylline (CAS 74039-68-2) is a chemical compound with molecular formula C13H16N4O2 and molecular weight 260.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-cyclohex-3-en-1-yl-1,3-dimethyl-7H-purine-2,6-dione
Also Known As: 8-(3-Cyclohexen-1-yl)theophylline, Theophylline, 8-(3-cyclohexen-1-yl)-, 8-[3-Cyclohexene]theophylline, 8-[3-Cyclohexenyl]theophylline, 8-(3-Cyclohexen-1-yl)theophyline
| Molecular Formula | C13H16N4O2 |
|---|---|
| Molecular Weight | 260.13 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 69.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 260.12732 |
| Heavy Atoms | 19 |
| Complexity | 436.0 |
Chemical Identifiers
| CAS Number | 74039-68-2 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3CCC=CC3 |
| InChIKey | VUVQIGQQUJUTRY-UHFFFAOYSA-N |
Product Overview
8-(3-Cyclohexen-1-yl)theophylline (CAS 74039-68-2), with molecular formula C13H16N4O2 and molecular weight 260.13 g/mol. IUPAC: 8-cyclohex-3-en-1-yl-1,3-dimethyl-7H-purine-2,6-dione.
Chemical Property Profile of 8-(3-Cyclohexen-1-yl)theophylline
Property Insights of 8-(3-Cyclohexen-1-yl)theophylline
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-(3-Cyclohexen-1-yl)theophylline. The TPSA of 69.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-(3-Cyclohexen-1-yl)theophylline. Following Lipinski's Rule of Five, 8-(3-Cyclohexen-1-yl)theophylline 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 8-(3-Cyclohexen-1-yl)theophylline?
The CAS number of 8-(3-Cyclohexen-1-yl)theophylline is 74039-68-2.
What is the molecular formula of 8-(3-Cyclohexen-1-yl)theophylline?
The molecular formula of 8-(3-Cyclohexen-1-yl)theophylline is C13H16N4O2.
What is the molecular weight of 8-(3-Cyclohexen-1-yl)theophylline?
The molecular weight of 8-(3-Cyclohexen-1-yl)theophylline is 260.13 g/mol.
Where can I buy 8-(3-Cyclohexen-1-yl)theophylline?
You can request a quote for 8-(3-Cyclohexen-1-yl)theophylline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-(3-Cyclohexen-1-yl)theophylline?
Yes, KEHONG BIO provides custom synthesis services for 8-(3-Cyclohexen-1-yl)theophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.