Labeled 7-(3-butynyl)theophylline-3H
TL;DR: Labeled 7-(3-butynyl)theophylline-3H (CAS 65412-50-2) is a chemical compound with molecular formula C11H12N4O2 and molecular weight 232.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-but-3-ynyl-1,3-dimethylpurine-2,6-dione
Also Known As: Labeled 7-(3-butynyl)theophylline-3H, 7-but-3-ynyl-1,3-dimethylpurine-2,6-dione, 7-Butin-(3')-yl-(theophyllin-3H), 7-but-3-ynyl-1,3-dimethyl-purine-2,6-dione, 1H-Purine-2,6-dione, 7-(3-butynyl)-3,7-dihydro-1,3-dimethyl-
| Molecular Formula | C11H12N4O2 |
|---|---|
| Molecular Weight | 232.10 g/mol |
| LogP | 0.1 |
| Topological Polar Surface Area | 58.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 232.09602 |
| Heavy Atoms | 17 |
| Complexity | 400.0 |
Chemical Identifiers
| CAS Number | 65412-50-2 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCC#C |
| InChIKey | IXUJTBZUGQEUAD-UHFFFAOYSA-N |
Product Overview
Labeled 7-(3-butynyl)theophylline-3H (CAS 65412-50-2), with molecular formula C11H12N4O2 and molecular weight 232.10 g/mol. IUPAC: 7-but-3-ynyl-1,3-dimethylpurine-2,6-dione.
Chemical Property Profile of Labeled 7-(3-butynyl)theophylline-3H
Property Insights of Labeled 7-(3-butynyl)theophylline-3H
The XLogP value of 0.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Labeled 7-(3-butynyl)theophylline-3H. With a topological polar surface area (TPSA) of 58.4 Ų, Labeled 7-(3-butynyl)theophylline-3H exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Labeled 7-(3-butynyl)theophylline-3H has 0 hydrogen bond donor(s) and 3 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 Labeled 7-(3-butynyl)theophylline-3H?
The CAS number of Labeled 7-(3-butynyl)theophylline-3H is 65412-50-2.
What is the molecular formula of Labeled 7-(3-butynyl)theophylline-3H?
The molecular formula of Labeled 7-(3-butynyl)theophylline-3H is C11H12N4O2.
What is the molecular weight of Labeled 7-(3-butynyl)theophylline-3H?
The molecular weight of Labeled 7-(3-butynyl)theophylline-3H is 232.10 g/mol.
Where can I buy Labeled 7-(3-butynyl)theophylline-3H?
You can request a quote for Labeled 7-(3-butynyl)theophylline-3H directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Labeled 7-(3-butynyl)theophylline-3H?
Yes, KEHONG BIO provides custom synthesis services for Labeled 7-(3-butynyl)theophylline-3H and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.