Theophylline, 8-(chloromethyl)-7-ethyl-
TL;DR: Theophylline, 8-(chloromethyl)-7-ethyl- (CAS 27042-88-2) is a chemical compound with molecular formula C10H13ClN4O2 and molecular weight 256.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-(chloromethyl)-7-ethyl-1,3-dimethylpurine-2,6-dione
Also Known As: 8- -7-ethyltheophyline, Theophylline, 8-(chloromethyl)-7-ethyl-, 8-(Chloromethyl)-7-ethyltheophyline, 8-(chloromethyl)-7-ethyl-1,3-dimethylpurine-2,6-dione, 8-(Chloromethyl)-7-ethyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione #
| Molecular Formula | C10H13ClN4O2 |
|---|---|
| Molecular Weight | 256.07 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 58.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 256.0727 |
| Heavy Atoms | 17 |
| Complexity | 351.0 |
Chemical Identifiers
| CAS Number | 27042-88-2 |
|---|---|
| SMILES | CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CCl |
| InChIKey | CJWHFABMVOMXAG-UHFFFAOYSA-N |
Product Overview
Theophylline, 8-(chloromethyl)-7-ethyl- (CAS 27042-88-2), with molecular formula C10H13ClN4O2 and molecular weight 256.07 g/mol. IUPAC: 8-(chloromethyl)-7-ethyl-1,3-dimethylpurine-2,6-dione.
Chemical Property Profile of Theophylline, 8-(chloromethyl)-7-ethyl-
Property Insights of Theophylline, 8-(chloromethyl)-7-ethyl-
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Theophylline, 8-(chloromethyl)-7-ethyl-. With a topological polar surface area (TPSA) of 58.4 Ų, Theophylline, 8-(chloromethyl)-7-ethyl- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Theophylline, 8-(chloromethyl)-7-ethyl- 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 Theophylline, 8-(chloromethyl)-7-ethyl-?
The CAS number of Theophylline, 8-(chloromethyl)-7-ethyl- is 27042-88-2.
What is the molecular formula of Theophylline, 8-(chloromethyl)-7-ethyl-?
The molecular formula of Theophylline, 8-(chloromethyl)-7-ethyl- is C10H13ClN4O2.
What is the molecular weight of Theophylline, 8-(chloromethyl)-7-ethyl-?
The molecular weight of Theophylline, 8-(chloromethyl)-7-ethyl- is 256.07 g/mol.
Where can I buy Theophylline, 8-(chloromethyl)-7-ethyl-?
You can request a quote for Theophylline, 8-(chloromethyl)-7-ethyl- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theophylline, 8-(chloromethyl)-7-ethyl-?
Yes, KEHONG BIO provides custom synthesis services for Theophylline, 8-(chloromethyl)-7-ethyl- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.