Theophylline, 7-(2-oxo-4-piperidinobutyl)-6-thio-, hydrochloride
TL;DR: Theophylline, 7-(2-oxo-4-piperidinobutyl)-6-thio-, hydrochloride (CAS 97769-20-5) is a chemical compound with molecular formula C16H24ClN5O2S and molecular weight 385.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dimethyl-7-(2-oxo-4-piperidin-1-ylbutyl)-6-sulfanylidenepurin-2-one;hydrochloride
Also Known As: Theophylline, 7-(2-oxo-4-piperidinobutyl)-6-thio-, hydrochloride, 7-(2-Oxo-4-piperidinobutyl)-6-thiotheophylline hydrochloride, 1,3-dimethyl-7-(2-oxo-4-piperidin-1-ylbutyl)-6-sulfanylidenepurin-2-one;hydrochloride, 1,3-dimethyl-7-(2-oxo-4-piperidin-1-ylbutyl)-6-sulfanylidenepurin-2-one hydrochloride, 1,3-Dimethyl-7-[2-oxo-4-(piperidin-1-yl)butyl]-6-sulfanylidene-1,3,6,7-tetrahydro-2H-purin-2-one--hydrogen chloride (1/1)
| Molecular Formula | C16H24ClN5O2S |
|---|---|
| Molecular Weight | 385.13 g/mol |
| LogP | 1.66989 |
| Topological Polar Surface Area | 65.06 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 385.1339 |
| Heavy Atoms | 25 |
| Complexity | 879.00305 |
Chemical Identifiers
| CAS Number | 97769-20-5 |
|---|---|
| SMILES | CN1C2=C(C(=S)N(C1=O)C)N(C=N2)CC(=O)CCN3CCCCC3.Cl |
Product Overview
Theophylline, 7-(2-oxo-4-piperidinobutyl)-6-thio-, hydrochloride (CAS 97769-20-5), with molecular formula C16H24ClN5O2S and molecular weight 385.13 g/mol. IUPAC: 1,3-dimethyl-7-(2-oxo-4-piperidin-1-ylbutyl)-6-sulfanylidenepurin-2-one;hydrochloride.
Chemical Property Profile of Theophylline, 7-(2-oxo-4-piperidinobutyl)-6-thio-, hydrochloride
Property Insights of Theophylline, 7-(2-oxo-4-piperidinobutyl)-6-thio-, hydrochloride
The XLogP value of 1.66989 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Theophylline, 7-(2-oxo-4-piperidinobutyl)-6-thio-, hydrochloride. The TPSA of 65.06 Ų falls within the moderate polarity range, balancing permeability and solubility for Theophylline, 7-(2-oxo-4-piperidinobutyl)-6-thio-, hydrochloride. Following Lipinski's Rule of Five, Theophylline, 7-(2-oxo-4-piperidinobutyl)-6-thio-, hydrochloride has 0 hydrogen bond donor(s) and 5 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, 7-(2-oxo-4-piperidinobutyl)-6-thio-, hydrochloride?
The CAS number of Theophylline, 7-(2-oxo-4-piperidinobutyl)-6-thio-, hydrochloride is 97769-20-5.
What is the molecular formula of Theophylline, 7-(2-oxo-4-piperidinobutyl)-6-thio-, hydrochloride?
The molecular formula of Theophylline, 7-(2-oxo-4-piperidinobutyl)-6-thio-, hydrochloride is C16H24ClN5O2S.
What is the molecular weight of Theophylline, 7-(2-oxo-4-piperidinobutyl)-6-thio-, hydrochloride?
The molecular weight of Theophylline, 7-(2-oxo-4-piperidinobutyl)-6-thio-, hydrochloride is 385.13 g/mol.
Where can I buy Theophylline, 7-(2-oxo-4-piperidinobutyl)-6-thio-, hydrochloride?
You can request a quote for Theophylline, 7-(2-oxo-4-piperidinobutyl)-6-thio-, hydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theophylline, 7-(2-oxo-4-piperidinobutyl)-6-thio-, hydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Theophylline, 7-(2-oxo-4-piperidinobutyl)-6-thio-, hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.