1-Allyl-3,7-dimethyl-8-p-sulfophenylxanthine Sodium Salt
TL;DR: 1-Allyl-3,7-dimethyl-8-p-sulfophenylxanthine Sodium Salt (CAS 249929-56-4) is a chemical compound with molecular formula C16H15N4NaO5S and molecular weight 398.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
sodium 4-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)benzenesulfonate
Also Known As: 1-Allyl-3,7-dimethyl-8-p-sulfophenylxanthine Sodium Salt, 1-Allyl-3,7-dimethyl-8-sulfophenylxanthine sodium salt, sodium;4-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)benzenesulfonate, sodium 4-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)benzenesulfonate, Sodium 4-(3,7-dimethyl-2,6-dioxo-1-prop-2-enyl-purin-8-yl)benzenesulfonate
| Molecular Formula | C16H15N4NaO5S |
|---|---|
| Molecular Weight | 398.07 g/mol |
| LogP | -2.8052 |
| Topological Polar Surface Area | 119.02 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 398.06607 |
| Heavy Atoms | 27 |
| Complexity | 1253.1782 |
Chemical Identifiers
| CAS Number | 249929-56-4 |
|---|---|
| SMILES | CN1C2=C(N=C1C3=CC=C(C=C3)S(=O)(=O)[O-])N(C(=O)N(C2=O)CC=C)C.[Na+] |
Product Overview
1-Allyl-3,7-dimethyl-8-p-sulfophenylxanthine Sodium Salt (CAS 249929-56-4), with molecular formula C16H15N4NaO5S and molecular weight 398.07 g/mol. IUPAC: sodium 4-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)benzenesulfonate.
Chemical Property Profile of 1-Allyl-3,7-dimethyl-8-p-sulfophenylxanthine Sodium Salt
Property Insights of 1-Allyl-3,7-dimethyl-8-p-sulfophenylxanthine Sodium Salt
The XLogP value of -2.8052 indicates that 1-Allyl-3,7-dimethyl-8-p-sulfophenylxanthine Sodium Salt is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 119.02 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Allyl-3,7-dimethyl-8-p-sulfophenylxanthine Sodium Salt. Following Lipinski's Rule of Five, 1-Allyl-3,7-dimethyl-8-p-sulfophenylxanthine Sodium Salt has 0 hydrogen bond donor(s) and 6 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 1-Allyl-3,7-dimethyl-8-p-sulfophenylxanthine Sodium Salt?
The CAS number of 1-Allyl-3,7-dimethyl-8-p-sulfophenylxanthine Sodium Salt is 249929-56-4.
What is the molecular formula of 1-Allyl-3,7-dimethyl-8-p-sulfophenylxanthine Sodium Salt?
The molecular formula of 1-Allyl-3,7-dimethyl-8-p-sulfophenylxanthine Sodium Salt is C16H15N4NaO5S.
What is the molecular weight of 1-Allyl-3,7-dimethyl-8-p-sulfophenylxanthine Sodium Salt?
The molecular weight of 1-Allyl-3,7-dimethyl-8-p-sulfophenylxanthine Sodium Salt is 398.07 g/mol.
Where can I buy 1-Allyl-3,7-dimethyl-8-p-sulfophenylxanthine Sodium Salt?
You can request a quote for 1-Allyl-3,7-dimethyl-8-p-sulfophenylxanthine Sodium Salt directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Allyl-3,7-dimethyl-8-p-sulfophenylxanthine Sodium Salt?
Yes, KEHONG BIO provides custom synthesis services for 1-Allyl-3,7-dimethyl-8-p-sulfophenylxanthine Sodium Salt and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.