Theophylline, 8-(4-(2-benzimidazolyl)butyl)-
TL;DR: Theophylline, 8-(4-(2-benzimidazolyl)butyl)- (CAS 74039-64-8) is a chemical compound with molecular formula C18H20N6O2 and molecular weight 352.16476 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
8-[4-(1H-benzimidazol-2-yl)butyl]-1,3-dimethyl-7H-purine-2,6-dione
Also Known As: NCIStruc1_001574, NCIStruc2_001488, Theophylline, 8-(4-(2-benzimidazolyl)butyl)-, 8-(4-(2-Benzimidazolyl)butyl)theophylline, Benzimidazole, 2-(4-(theophyllin-8-yl)butyl)-
Technical Specifications
| Molecular Formula | C18H20N6O2 |
| Molecular Weight | 352.16476 g/mol |
| XLogP | 2.2 |
| Topological Polar Surface Area (TPSA) | 98.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 352.16476 Da |
| Heavy Atoms | 26 |
| Complexity | 558.0 |
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCCCC3=NC4=CC=CC=C4N3 |
| InChIKey | VEFLECDGOCHYBW-UHFFFAOYSA-N |
Chemical Property Profile of Theophylline, 8-(4-(2-benzimidazolyl)butyl)-
Property Insights of Theophylline, 8-(4-(2-benzimidazolyl)butyl)-
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Theophylline, 8-(4-(2-benzimidazolyl)butyl)-. The TPSA of 98.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Theophylline, 8-(4-(2-benzimidazolyl)butyl)-. Following Lipinski's Rule of Five, Theophylline, 8-(4-(2-benzimidazolyl)butyl)- has 2 hydrogen bond donor(s) and 4 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, 8-(4-(2-benzimidazolyl)butyl)-?
The CAS number of Theophylline, 8-(4-(2-benzimidazolyl)butyl)- is 74039-64-8.
What is the molecular formula of Theophylline, 8-(4-(2-benzimidazolyl)butyl)-?
The molecular formula of Theophylline, 8-(4-(2-benzimidazolyl)butyl)- is C18H20N6O2.
What is the molecular weight of Theophylline, 8-(4-(2-benzimidazolyl)butyl)-?
The molecular weight of Theophylline, 8-(4-(2-benzimidazolyl)butyl)- is 352.16476 g/mol.
Where can I buy Theophylline, 8-(4-(2-benzimidazolyl)butyl)-?
You can request a quote for Theophylline, 8-(4-(2-benzimidazolyl)butyl)- directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Theophylline, 8-(4-(2-benzimidazolyl)butyl)-?
Yes, CoreyChem provides custom synthesis services for Theophylline, 8-(4-(2-benzimidazolyl)butyl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.