1-Methylxanthine
TL;DR: 1-Methylxanthine (CAS 6136-37-4) 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.
1-methyl-3,7-dihydropurine-2,6-dione
Also Known As: 1-Methylxanthine, 1-methyl xanthine, 1-Methyl-1H-purine-2,6(3H,7H)-dione, Methylxanthine, Xanthine, 1-methyl-
| Molecular Formula | C6H6N4O2 |
|---|---|
| Molecular Weight | 166.05 g/mol |
| LogP | -0.3 |
| 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 |
| Solubility | >24.9 [ug/mL] (The mean of the results at pH 7.4) |
Chemical Identifiers
| CAS Number | 6136-37-4 |
|---|---|
| SMILES | CN1C(=O)C2=C(NC1=O)N=CN2 |
| InChIKey | MVOYJPOZRLFTCP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 16 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Methylxanthine (CAS 6136-37-4), with molecular formula C6H6N4O2 and molecular weight 166.05 g/mol. IUPAC: 1-methyl-3,7-dihydropurine-2,6-dione.
Chemical Property Profile of 1-Methylxanthine
Property Insights of 1-Methylxanthine
The XLogP value of -0.3 indicates that 1-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 1-Methylxanthine. Following Lipinski's Rule of Five, 1-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 1-Methylxanthine?
The CAS number of 1-Methylxanthine is 6136-37-4.
What is the molecular formula of 1-Methylxanthine?
The molecular formula of 1-Methylxanthine is C6H6N4O2.
What is the molecular weight of 1-Methylxanthine?
The molecular weight of 1-Methylxanthine is 166.05 g/mol.
Where can I buy 1-Methylxanthine?
You can request a quote for 1-Methylxanthine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Methylxanthine?
Yes, KEHONG BIO provides custom synthesis services for 1-Methylxanthine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.