Theophylline, 8-(3-pyridylmethyl)-
TL;DR: Theophylline, 8-(3-pyridylmethyl)- (CAS 28345-99-5) is a chemical compound with molecular formula C13H13N5O2 and molecular weight 271.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dimethyl-8-(pyridin-3-ylmethyl)-7H-purine-2,6-dione
Also Known As: 8-(3-Pyridylmethyl)theophylline, Theophylline, 8-(3-pyridylmethyl)-, (Pyridyl-3' methyl)-8 theophylline, (Pyridyl-3' methyl)-8 theophylline [French], 1,3-dimethyl-8-(pyridin-3-ylmethyl)-7H-purine-2,6-dione
| Molecular Formula | C13H13N5O2 |
|---|---|
| Molecular Weight | 271.11 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 82.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 271.10693 |
| Heavy Atoms | 20 |
| Complexity | 416.0 |
Chemical Identifiers
| CAS Number | 28345-99-5 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CC3=CN=CC=C3 |
| InChIKey | LSUBOYQHXPRSGC-UHFFFAOYSA-N |
Product Overview
Theophylline, 8-(3-pyridylmethyl)- (CAS 28345-99-5), with molecular formula C13H13N5O2 and molecular weight 271.11 g/mol. IUPAC: 1,3-dimethyl-8-(pyridin-3-ylmethyl)-7H-purine-2,6-dione.
Chemical Property Profile of Theophylline, 8-(3-pyridylmethyl)-
Property Insights of Theophylline, 8-(3-pyridylmethyl)-
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Theophylline, 8-(3-pyridylmethyl)-. The TPSA of 82.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Theophylline, 8-(3-pyridylmethyl)-. Following Lipinski's Rule of Five, Theophylline, 8-(3-pyridylmethyl)- 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 Theophylline, 8-(3-pyridylmethyl)-?
The CAS number of Theophylline, 8-(3-pyridylmethyl)- is 28345-99-5.
What is the molecular formula of Theophylline, 8-(3-pyridylmethyl)-?
The molecular formula of Theophylline, 8-(3-pyridylmethyl)- is C13H13N5O2.
What is the molecular weight of Theophylline, 8-(3-pyridylmethyl)-?
The molecular weight of Theophylline, 8-(3-pyridylmethyl)- is 271.11 g/mol.
Where can I buy Theophylline, 8-(3-pyridylmethyl)-?
You can request a quote for Theophylline, 8-(3-pyridylmethyl)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theophylline, 8-(3-pyridylmethyl)-?
Yes, KEHONG BIO provides custom synthesis services for Theophylline, 8-(3-pyridylmethyl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.