8-(3-Pyridyl)theophylline
TL;DR: 8-(3-Pyridyl)theophylline (CAS 1029-62-5) is a chemical compound with molecular formula C12H11N5O2 and molecular weight 257.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dimethyl-8-pyridin-3-yl-7H-purine-2,6-dione
Also Known As: 8-(3-Pyridyl)theophylline, 8-beta-Pyridyltheophylline, 8-beta-Piridilteofillina, 8-(3-Pyridyl)theophyline, Theophylline, 8-(3-pyridyl)-
| Molecular Formula | C12H11N5O2 |
|---|---|
| Molecular Weight | 257.09 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 82.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 257.09128 |
| Heavy Atoms | 19 |
| Complexity | 402.0 |
Chemical Identifiers
| CAS Number | 1029-62-5 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CN=CC=C3 |
| InChIKey | XUYWNICQFANXQY-UHFFFAOYSA-N |
Product Overview
8-(3-Pyridyl)theophylline (CAS 1029-62-5), with molecular formula C12H11N5O2 and molecular weight 257.09 g/mol. IUPAC: 1,3-dimethyl-8-pyridin-3-yl-7H-purine-2,6-dione.
Chemical Property Profile of 8-(3-Pyridyl)theophylline
Property Insights of 8-(3-Pyridyl)theophylline
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-(3-Pyridyl)theophylline. The TPSA of 82.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-(3-Pyridyl)theophylline. Following Lipinski's Rule of Five, 8-(3-Pyridyl)theophylline has 1 hydrogen bond donor(s) and 4 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 8-(3-Pyridyl)theophylline?
The CAS number of 8-(3-Pyridyl)theophylline is 1029-62-5.
What is the molecular formula of 8-(3-Pyridyl)theophylline?
The molecular formula of 8-(3-Pyridyl)theophylline is C12H11N5O2.
What is the molecular weight of 8-(3-Pyridyl)theophylline?
The molecular weight of 8-(3-Pyridyl)theophylline is 257.09 g/mol.
Where can I buy 8-(3-Pyridyl)theophylline?
You can request a quote for 8-(3-Pyridyl)theophylline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-(3-Pyridyl)theophylline?
Yes, KEHONG BIO provides custom synthesis services for 8-(3-Pyridyl)theophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.