3-Methylxanthine
TL;DR: 3-Methylxanthine (CAS 1076-22-8) is a chemical compound with molecular formula C6H6N4O2 and molecular weight 166.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-7H-purine-2,6-dione
Also Known As: 3-Methylxanthine, 2,6-Dihydroxy-3-methylpurine, 3-Methyl-1H-purine-2,6(3H,7H)-dione, Xanthine, 3-methyl-, 3-methyl-7H-purine-2,6-dione
| Molecular Formula | C6H6N4O2 |
|---|---|
| Molecular Weight | 166.05 g/mol |
| LogP | -0.7 |
| Topological Polar Surface Area | 78.1 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 166.04907 |
| Heavy Atoms | 12 |
| Complexity | 242.0 |
| Melting Point | > 300 °C |
Chemical Identifiers
| CAS Number | 1076-22-8 |
|---|---|
| SMILES | CN1C2=C(C(=O)NC1=O)NC=N2 |
| InChIKey | GMSNIKWWOQHZGF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Methylxanthine (CAS 1076-22-8), with molecular formula C6H6N4O2 and molecular weight 166.05 g/mol. IUPAC: 3-methyl-7H-purine-2,6-dione.
Chemical Property Profile of 3-Methylxanthine
Property Insights of 3-Methylxanthine
The XLogP value of -0.7 indicates that 3-Methylxanthine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 78.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Methylxanthine. Following Lipinski's Rule of Five, 3-Methylxanthine has 2 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 3-Methylxanthine?
The CAS number of 3-Methylxanthine is 1076-22-8.
What is the molecular formula of 3-Methylxanthine?
The molecular formula of 3-Methylxanthine is C6H6N4O2.
What is the molecular weight of 3-Methylxanthine?
The molecular weight of 3-Methylxanthine is 166.05 g/mol.
Where can I buy 3-Methylxanthine?
You can request a quote for 3-Methylxanthine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methylxanthine?
Yes, KEHONG BIO provides custom synthesis services for 3-Methylxanthine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.