7-Allyl-1,3-dimethylxanthine
TL;DR: 7-Allyl-1,3-dimethylxanthine (CAS 61444-26-6) is a chemical compound with molecular formula C10H12N4O2 and molecular weight 220.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
Also Known As: 7-Allyltheophylline, Theophylline, 7-allyl-, N7-Allyltheophylline, 7-allyl-1,3-dimethylxanthine, ChemDiv2_003783
| Molecular Formula | C10H12N4O2 |
|---|---|
| Molecular Weight | 220.10 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 58.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 220.09602 |
| Heavy Atoms | 16 |
| Complexity | 344.0 |
Chemical Identifiers
| CAS Number | 61444-26-6 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC=C |
| InChIKey | ZGIBYCLLIMGXEZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
7-Allyl-1,3-dimethylxanthine (CAS 61444-26-6), with molecular formula C10H12N4O2 and molecular weight 220.10 g/mol. IUPAC: 1,3-dimethyl-7-prop-2-enylpurine-2,6-dione.
Chemical Property Profile of 7-Allyl-1,3-dimethylxanthine
Property Insights of 7-Allyl-1,3-dimethylxanthine
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 7-Allyl-1,3-dimethylxanthine. With a topological polar surface area (TPSA) of 58.4 Ų, 7-Allyl-1,3-dimethylxanthine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 7-Allyl-1,3-dimethylxanthine has 0 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-Allyl-1,3-dimethylxanthine?
The CAS number of 7-Allyl-1,3-dimethylxanthine is 61444-26-6.
What is the molecular formula of 7-Allyl-1,3-dimethylxanthine?
The molecular formula of 7-Allyl-1,3-dimethylxanthine is C10H12N4O2.
What is the molecular weight of 7-Allyl-1,3-dimethylxanthine?
The molecular weight of 7-Allyl-1,3-dimethylxanthine is 220.10 g/mol.
Where can I buy 7-Allyl-1,3-dimethylxanthine?
You can request a quote for 7-Allyl-1,3-dimethylxanthine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7-Allyl-1,3-dimethylxanthine?
Yes, KEHONG BIO provides custom synthesis services for 7-Allyl-1,3-dimethylxanthine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.