7-(4'-(2-Nitroimidazole-1-yl)butyl)theophylline
TL;DR: 7-(4'-(2-Nitroimidazole-1-yl)butyl)theophylline (CAS 137046-51-6) is a chemical compound with molecular formula C14H17N7O4 and molecular weight 347.13422 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1,3-dimethyl-7-[4-(2-nitroimidazol-1-yl)butyl]purine-2,6-dione
Also Known As: NITP, 7-(4'-(2-Nitroimidazole-1-yl)butyl)theophylline, NCI60_019670, 1,3-dimethyl-7-[4-(2-nitroimidazol-1-yl)butyl]purine-2,6-dione, 7-<4-(2-nitroimidazol-1-yl)butyl>theophylline
Technical Specifications
| Molecular Formula | C14H17N7O4 |
| Molecular Weight | 347.13422 g/mol |
| XLogP | 0.1 |
| Topological Polar Surface Area (TPSA) | 122.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 347.13422 Da |
| Heavy Atoms | 25 |
| Complexity | 554.0 |
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCCN3C=CN=C3[N+](=O)[O-] |
| InChIKey | WMZHJZFCFREAFU-UHFFFAOYSA-N |
Chemical Property Profile of 7-(4'-(2-Nitroimidazole-1-yl)butyl)theophylline
Property Insights of 7-(4'-(2-Nitroimidazole-1-yl)butyl)theophylline
The XLogP value of 0.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 7-(4'-(2-Nitroimidazole-1-yl)butyl)theophylline. The TPSA of 122.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 7-(4'-(2-Nitroimidazole-1-yl)butyl)theophylline. Following Lipinski's Rule of Five, 7-(4'-(2-Nitroimidazole-1-yl)butyl)theophylline has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 7-(4'-(2-Nitroimidazole-1-yl)butyl)theophylline?
The CAS number of 7-(4'-(2-Nitroimidazole-1-yl)butyl)theophylline is 137046-51-6.
What is the molecular formula of 7-(4'-(2-Nitroimidazole-1-yl)butyl)theophylline?
The molecular formula of 7-(4'-(2-Nitroimidazole-1-yl)butyl)theophylline is C14H17N7O4.
What is the molecular weight of 7-(4'-(2-Nitroimidazole-1-yl)butyl)theophylline?
The molecular weight of 7-(4'-(2-Nitroimidazole-1-yl)butyl)theophylline is 347.13422 g/mol.
Where can I buy 7-(4'-(2-Nitroimidazole-1-yl)butyl)theophylline?
You can request a quote for 7-(4'-(2-Nitroimidazole-1-yl)butyl)theophylline directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 7-(4'-(2-Nitroimidazole-1-yl)butyl)theophylline?
Yes, CoreyChem provides custom synthesis services for 7-(4'-(2-Nitroimidazole-1-yl)butyl)theophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.