Theophylline, 7-(2-(diethylamino)ethyl)-, nicotinate
TL;DR: Theophylline, 7-(2-(diethylamino)ethyl)-, nicotinate (CAS 111298-53-4) is a chemical compound with molecular formula C19H26N6O4 and molecular weight 402.20154 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid
Also Known As: Nicotate de diethylaminoethyltheophylline, 7-(2-(Diethylamino)ethyl)theophylline nicotinate, Nicotate de diethylaminoethyltheophylline [French], Theophylline, 7-(2-(diethylamino)ethyl)-, nicotinate, Theophylline,7-(2-(diethylamino)ethyl)-,nicotinate
Technical Specifications
| Molecular Formula | C19H26N6O4 |
| Molecular Weight | 402.20154 g/mol |
| XLogP | 0.5553 |
| Topological Polar Surface Area (TPSA) | 112.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 402.20154 Da |
| Heavy Atoms | 29 |
| Complexity | 499.0 |
| SMILES | CCN(CC)CCN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC(=CN=C1)C(=O)O |
| InChIKey | YPKFKGXBFMNJEE-UHFFFAOYSA-N |
Chemical Property Profile of Theophylline, 7-(2-(diethylamino)ethyl)-, nicotinate
Property Insights of Theophylline, 7-(2-(diethylamino)ethyl)-, nicotinate
The XLogP value of 0.5553 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Theophylline, 7-(2-(diethylamino)ethyl)-, nicotinate. The TPSA of 112.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Theophylline, 7-(2-(diethylamino)ethyl)-, nicotinate. Following Lipinski's Rule of Five, Theophylline, 7-(2-(diethylamino)ethyl)-, nicotinate has 1 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Theophylline, 7-(2-(diethylamino)ethyl)-, nicotinate?
The CAS number of Theophylline, 7-(2-(diethylamino)ethyl)-, nicotinate is 111298-53-4.
What is the molecular formula of Theophylline, 7-(2-(diethylamino)ethyl)-, nicotinate?
The molecular formula of Theophylline, 7-(2-(diethylamino)ethyl)-, nicotinate is C19H26N6O4.
What is the molecular weight of Theophylline, 7-(2-(diethylamino)ethyl)-, nicotinate?
The molecular weight of Theophylline, 7-(2-(diethylamino)ethyl)-, nicotinate is 402.20154 g/mol.
Where can I buy Theophylline, 7-(2-(diethylamino)ethyl)-, nicotinate?
You can request a quote for Theophylline, 7-(2-(diethylamino)ethyl)-, nicotinate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Theophylline, 7-(2-(diethylamino)ethyl)-, nicotinate?
Yes, CoreyChem provides custom synthesis services for Theophylline, 7-(2-(diethylamino)ethyl)-, nicotinate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.