1-Allyl-3,7-dimethyl-8-sulfophenylxanthine
TL;DR: 1-Allyl-3,7-dimethyl-8-sulfophenylxanthine (CAS 149981-25-9) is a chemical compound with molecular formula C16H16N4O5S and molecular weight 376.08414 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)benzenesulfonic acid
Also Known As: 1-Allyl-3,7-dimethyl-8-sulfophenylxanthine, Lopac-A-145, Lopac0_000087, 1-Allyl-3,7-dimethyl-8-p-sulfophenylxanthine, Tox21_500087
Application Areas
Top 5 of 3 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C16H16N4O5S |
| Molecular Weight | 376.08414 g/mol |
| XLogP | 0.6 |
| Topological Polar Surface Area (TPSA) | 121.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 376.08414 Da |
| Heavy Atoms | 26 |
| Complexity | 698.0 |
| SMILES | CN1C2=C(N=C1C3=CC=C(C=C3)S(=O)(=O)O)N(C(=O)N(C2=O)CC=C)C |
| InChIKey | CDMZOKMMANFJMU-UHFFFAOYSA-N |
Chemical Property Profile of 1-Allyl-3,7-dimethyl-8-sulfophenylxanthine
Property Insights of 1-Allyl-3,7-dimethyl-8-sulfophenylxanthine
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Allyl-3,7-dimethyl-8-sulfophenylxanthine. The TPSA of 121.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Allyl-3,7-dimethyl-8-sulfophenylxanthine. Following Lipinski's Rule of Five, 1-Allyl-3,7-dimethyl-8-sulfophenylxanthine has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 1-Allyl-3,7-dimethyl-8-sulfophenylxanthine?
The CAS number of 1-Allyl-3,7-dimethyl-8-sulfophenylxanthine is 149981-25-9.
What is the molecular formula of 1-Allyl-3,7-dimethyl-8-sulfophenylxanthine?
The molecular formula of 1-Allyl-3,7-dimethyl-8-sulfophenylxanthine is C16H16N4O5S.
What is the molecular weight of 1-Allyl-3,7-dimethyl-8-sulfophenylxanthine?
The molecular weight of 1-Allyl-3,7-dimethyl-8-sulfophenylxanthine is 376.08414 g/mol.
Where can I buy 1-Allyl-3,7-dimethyl-8-sulfophenylxanthine?
You can request a quote for 1-Allyl-3,7-dimethyl-8-sulfophenylxanthine directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-Allyl-3,7-dimethyl-8-sulfophenylxanthine?
Yes, CoreyChem provides custom synthesis services for 1-Allyl-3,7-dimethyl-8-sulfophenylxanthine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.