1,9-Dimethylxanthine
TL;DR: 1,9-Dimethylxanthine (CAS 33073-01-7) is a chemical compound with molecular formula C7H8N4O2 and molecular weight 180.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,9-dimethyl-3H-purine-2,6-dione
Also Known As: 1,9-Dimethylxanthine, Isoparaxanthine, Isotheophylline, 1,9-DimethylX, 1,9-dimethyl-1H-purine-2,6(3H,9H)-dione
| Molecular Formula | C7H8N4O2 |
|---|---|
| Molecular Weight | 180.06 g/mol |
| LogP | -0.2 |
| Topological Polar Surface Area | 67.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 180.06473 |
| Heavy Atoms | 13 |
| Complexity | 267.0 |
Chemical Identifiers
| CAS Number | 33073-01-7 |
|---|---|
| SMILES | CN1C=NC2=C1NC(=O)N(C2=O)C |
| InChIKey | XKZALMBJTMJPFU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,9-Dimethylxanthine (CAS 33073-01-7), with molecular formula C7H8N4O2 and molecular weight 180.06 g/mol. IUPAC: 1,9-dimethyl-3H-purine-2,6-dione.
Chemical Property Profile of 1,9-Dimethylxanthine
Property Insights of 1,9-Dimethylxanthine
The XLogP value of -0.2 indicates that 1,9-Dimethylxanthine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 67.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,9-Dimethylxanthine. Following Lipinski's Rule of Five, 1,9-Dimethylxanthine 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 1,9-Dimethylxanthine?
The CAS number of 1,9-Dimethylxanthine is 33073-01-7.
What is the molecular formula of 1,9-Dimethylxanthine?
The molecular formula of 1,9-Dimethylxanthine is C7H8N4O2.
What is the molecular weight of 1,9-Dimethylxanthine?
The molecular weight of 1,9-Dimethylxanthine is 180.06 g/mol.
Where can I buy 1,9-Dimethylxanthine?
You can request a quote for 1,9-Dimethylxanthine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,9-Dimethylxanthine?
Yes, KEHONG BIO provides custom synthesis services for 1,9-Dimethylxanthine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.