1-(2-Chloroethyl)-3,7-dimethylxanthine
TL;DR: 1-(2-Chloroethyl)-3,7-dimethylxanthine (CAS 56865-08-8) is a chemical compound with molecular formula C9H11ClN4O2 and molecular weight 242.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(2-chloroethyl)-3,7-dimethylpurine-2,6-dione
Also Known As: 1-(2-Chloroethyl)-3,7-dimethylxanthine, 1-(2-chloroethyl)-3,7-dimethylpurine-2,6-dione, 1-(2-Chloroethyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione, 1-(2-Chloroethyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione #, RefChem:223340
| Molecular Formula | C9H11ClN4O2 |
|---|---|
| Molecular Weight | 242.06 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 58.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 242.05705 |
| Heavy Atoms | 16 |
| Complexity | 325.0 |
Chemical Identifiers
| CAS Number | 56865-08-8 |
|---|---|
| SMILES | CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCl |
| InChIKey | SSWYCUYMUOCTGP-UHFFFAOYSA-N |
Product Overview
1-(2-Chloroethyl)-3,7-dimethylxanthine (CAS 56865-08-8), with molecular formula C9H11ClN4O2 and molecular weight 242.06 g/mol. IUPAC: 1-(2-chloroethyl)-3,7-dimethylpurine-2,6-dione.
Chemical Property Profile of 1-(2-Chloroethyl)-3,7-dimethylxanthine
Property Insights of 1-(2-Chloroethyl)-3,7-dimethylxanthine
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(2-Chloroethyl)-3,7-dimethylxanthine. With a topological polar surface area (TPSA) of 58.4 Ų, 1-(2-Chloroethyl)-3,7-dimethylxanthine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(2-Chloroethyl)-3,7-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 1-(2-Chloroethyl)-3,7-dimethylxanthine?
The CAS number of 1-(2-Chloroethyl)-3,7-dimethylxanthine is 56865-08-8.
What is the molecular formula of 1-(2-Chloroethyl)-3,7-dimethylxanthine?
The molecular formula of 1-(2-Chloroethyl)-3,7-dimethylxanthine is C9H11ClN4O2.
What is the molecular weight of 1-(2-Chloroethyl)-3,7-dimethylxanthine?
The molecular weight of 1-(2-Chloroethyl)-3,7-dimethylxanthine is 242.06 g/mol.
Where can I buy 1-(2-Chloroethyl)-3,7-dimethylxanthine?
You can request a quote for 1-(2-Chloroethyl)-3,7-dimethylxanthine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(2-Chloroethyl)-3,7-dimethylxanthine?
Yes, KEHONG BIO provides custom synthesis services for 1-(2-Chloroethyl)-3,7-dimethylxanthine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.