8-(Dimethylamino)theophylline
TL;DR: 8-(Dimethylamino)theophylline (CAS 5426-47-1) is a chemical compound with molecular formula C9H13N5O2 and molecular weight 223.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-(dimethylamino)-1,3-dimethyl-7H-purine-2,6-dione
Also Known As: Theophylline, 8-(dimethylamino)-, 8-Dimethylaminotheophylline, 8-(Dimethylamino)theophylline, Theophylline,8-(dimethylamino), 8-(dimethylamino)-1,3-dimethyl-7H-purine-2,6-dione
| Molecular Formula | C9H13N5O2 |
|---|---|
| Molecular Weight | 223.11 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 72.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 223.10692 |
| Heavy Atoms | 16 |
| Complexity | 332.0 |
Chemical Identifiers
| CAS Number | 5426-47-1 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)N(C)C |
| InChIKey | QOFFIYLUCIEBBX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
8-(Dimethylamino)theophylline (CAS 5426-47-1), with molecular formula C9H13N5O2 and molecular weight 223.11 g/mol. IUPAC: 8-(dimethylamino)-1,3-dimethyl-7H-purine-2,6-dione.
Chemical Property Profile of 8-(Dimethylamino)theophylline
Property Insights of 8-(Dimethylamino)theophylline
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-(Dimethylamino)theophylline. The TPSA of 72.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-(Dimethylamino)theophylline. Following Lipinski's Rule of Five, 8-(Dimethylamino)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-(Dimethylamino)theophylline?
The CAS number of 8-(Dimethylamino)theophylline is 5426-47-1.
What is the molecular formula of 8-(Dimethylamino)theophylline?
The molecular formula of 8-(Dimethylamino)theophylline is C9H13N5O2.
What is the molecular weight of 8-(Dimethylamino)theophylline?
The molecular weight of 8-(Dimethylamino)theophylline is 223.11 g/mol.
Where can I buy 8-(Dimethylamino)theophylline?
You can request a quote for 8-(Dimethylamino)theophylline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-(Dimethylamino)theophylline?
Yes, KEHONG BIO provides custom synthesis services for 8-(Dimethylamino)theophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.