7,9-Dimethylxanthine betaine
TL;DR: 7,9-Dimethylxanthine betaine (CAS 5752-21-6) is a chemical compound with molecular formula C7H9N4O2+ and molecular weight 181.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7,9-dimethyl-3H-purin-9-ium-2,6-dione
Also Known As: 7,9-Dimethylxanthine betaine, 7,9-dimethyl-3H-purin-9-ium-2,6-dione, 1,6-Dihydro-2-hydroxy-7,9-dimethyl-6-oxopurinium hydroxide, inner salt, Purinium, 1,6-dihydro-2-hydroxy-7,9-dimethyl-6-oxo-, hydroxide, inner salt
| Molecular Formula | C7H9N4O2+ |
|---|---|
| Molecular Weight | 181.07 g/mol |
| LogP | -0.7 |
| Topological Polar Surface Area | 67.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 181.07256 |
| Heavy Atoms | 13 |
| Complexity | 267.0 |
Chemical Identifiers
| CAS Number | 5752-21-6 |
|---|---|
| SMILES | CN1C=[N+](C2=C1C(=O)NC(=O)N2)C |
| InChIKey | JCRRNNFJKJUYLQ-UHFFFAOYSA-O |
Product Overview
7,9-Dimethylxanthine betaine (CAS 5752-21-6), with molecular formula C7H9N4O2+ and molecular weight 181.07 g/mol. IUPAC: 7,9-dimethyl-3H-purin-9-ium-2,6-dione.
Chemical Property Profile of 7,9-Dimethylxanthine betaine
Property Insights of 7,9-Dimethylxanthine betaine
The XLogP value of -0.7 indicates that 7,9-Dimethylxanthine betaine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 67.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 7,9-Dimethylxanthine betaine. Following Lipinski's Rule of Five, 7,9-Dimethylxanthine betaine has 2 hydrogen bond donor(s) and 2 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 7,9-Dimethylxanthine betaine?
The CAS number of 7,9-Dimethylxanthine betaine is 5752-21-6.
What is the molecular formula of 7,9-Dimethylxanthine betaine?
The molecular formula of 7,9-Dimethylxanthine betaine is C7H9N4O2+.
What is the molecular weight of 7,9-Dimethylxanthine betaine?
The molecular weight of 7,9-Dimethylxanthine betaine is 181.07 g/mol.
Where can I buy 7,9-Dimethylxanthine betaine?
You can request a quote for 7,9-Dimethylxanthine betaine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7,9-Dimethylxanthine betaine?
Yes, KEHONG BIO provides custom synthesis services for 7,9-Dimethylxanthine betaine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.