7-Propargyl 1,3-dimethylxanthine
TL;DR: 7-Propargyl 1,3-dimethylxanthine (CAS 14114-45-5) is a chemical compound with molecular formula C10H10N4O2 and molecular weight 218.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dimethyl-7-prop-2-ynylpurine-2,6-dione
Also Known As: Theophylline, 7-(2-propynyl)-, 7-propargyltheophylline, N-Propargyltheophylline, 1,3-dimethyl-7-propargylxanthine, 7-Propargyl 1,3-dimethylxanthine
| Molecular Formula | C10H10N4O2 |
|---|---|
| Molecular Weight | 218.08 g/mol |
| LogP | -0.2 |
| Topological Polar Surface Area | 58.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 218.08037 |
| Heavy Atoms | 16 |
| Complexity | 386.0 |
Chemical Identifiers
| CAS Number | 14114-45-5 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC#C |
| InChIKey | DKHAOCKWCMAXNV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
7-Propargyl 1,3-dimethylxanthine (CAS 14114-45-5), with molecular formula C10H10N4O2 and molecular weight 218.08 g/mol. IUPAC: 1,3-dimethyl-7-prop-2-ynylpurine-2,6-dione.
Chemical Property Profile of 7-Propargyl 1,3-dimethylxanthine
Property Insights of 7-Propargyl 1,3-dimethylxanthine
The XLogP value of -0.2 indicates that 7-Propargyl 1,3-dimethylxanthine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 58.4 Ų, 7-Propargyl 1,3-dimethylxanthine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 7-Propargyl 1,3-dimethylxanthine has 0 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 7-Propargyl 1,3-dimethylxanthine?
The CAS number of 7-Propargyl 1,3-dimethylxanthine is 14114-45-5.
What is the molecular formula of 7-Propargyl 1,3-dimethylxanthine?
The molecular formula of 7-Propargyl 1,3-dimethylxanthine is C10H10N4O2.
What is the molecular weight of 7-Propargyl 1,3-dimethylxanthine?
The molecular weight of 7-Propargyl 1,3-dimethylxanthine is 218.08 g/mol.
Where can I buy 7-Propargyl 1,3-dimethylxanthine?
You can request a quote for 7-Propargyl 1,3-dimethylxanthine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7-Propargyl 1,3-dimethylxanthine?
Yes, KEHONG BIO provides custom synthesis services for 7-Propargyl 1,3-dimethylxanthine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.