7-(2-氯乙基)茶碱
TL;DR: 7-(2-氯乙基)茶碱 (CAS 5878-61-5) 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.
7-(2-氯乙基)茶碱
7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione
Also Known As: 7-(2-Chloroethyl)theophylline, Benaphyllin, Eupnophile, 7-(Chloroethyl)theophylline, Benafylline
| Molecular Formula | C9H11ClN4O2 |
|---|---|
| Molecular Weight | 242.06 g/mol |
| LogP | 0.1 |
| 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 | 5878-61-5 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCl |
| InChIKey | QCIARNIKNKKHFH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
7-(2-氯乙基)茶碱 (CAS 5878-61-5), with molecular formula C9H11ClN4O2 and molecular weight 242.06 g/mol. IUPAC: 7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione.
Chemical Property Profile of 7-(2-氯乙基)茶碱
Property Insights of 7-(2-氯乙基)茶碱
The XLogP value of 0.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 7-(2-氯乙基)茶碱. With a topological polar surface area (TPSA) of 58.4 Ų, 7-(2-氯乙基)茶碱 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 7-(2-氯乙基)茶碱 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-(2-氯乙基)茶碱?
The CAS number of 7-(2-氯乙基)茶碱 is 5878-61-5.
What is the molecular formula of 7-(2-氯乙基)茶碱?
The molecular formula of 7-(2-氯乙基)茶碱 is C9H11ClN4O2.
What is the molecular weight of 7-(2-氯乙基)茶碱?
The molecular weight of 7-(2-氯乙基)茶碱 is 242.06 g/mol.
Where can I buy 7-(2-氯乙基)茶碱?
You can request a quote for 7-(2-氯乙基)茶碱 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7-(2-氯乙基)茶碱?
Yes, KEHONG BIO provides custom synthesis services for 7-(2-氯乙基)茶碱 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.