Theophylline, 8-chloro-7-(3-hydroxybutyl)-
TL;DR: Theophylline, 8-chloro-7-(3-hydroxybutyl)- (CAS 112458-72-7) is a chemical compound with molecular formula C11H15ClN4O3 and molecular weight 286.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-chloro-7-(3-hydroxybutyl)-1,3-dimethylpurine-2,6-dione
Also Known As: 8-Chloro-7-(3-hydroxybutyl)theophylline, Theophylline, 8-chloro-7-(3-hydroxybutyl)-, 8-chloro-7-(3-hydroxybutyl)-1,3-dimethyl-purine-2,6-dione, 8-Chloro-7-(3-hydroxybutyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione, 8-chloro-7-(3-hydroxybutyl)-1,3-dimethylpurine-2,6-dione
| Molecular Formula | C11H15ClN4O3 |
|---|---|
| Molecular Weight | 286.08 g/mol |
| LogP | 0.6 |
| Topological Polar Surface Area | 78.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 286.08328 |
| Heavy Atoms | 19 |
| Complexity | 394.0 |
Chemical Identifiers
| CAS Number | 112458-72-7 |
|---|---|
| SMILES | CC(CCN1C2=C(N=C1Cl)N(C(=O)N(C2=O)C)C)O |
| InChIKey | BTURTIRALKUSAI-UHFFFAOYSA-N |
Product Overview
Theophylline, 8-chloro-7-(3-hydroxybutyl)- (CAS 112458-72-7), with molecular formula C11H15ClN4O3 and molecular weight 286.08 g/mol. IUPAC: 8-chloro-7-(3-hydroxybutyl)-1,3-dimethylpurine-2,6-dione.
Chemical Property Profile of Theophylline, 8-chloro-7-(3-hydroxybutyl)-
Property Insights of Theophylline, 8-chloro-7-(3-hydroxybutyl)-
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Theophylline, 8-chloro-7-(3-hydroxybutyl)-. The TPSA of 78.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Theophylline, 8-chloro-7-(3-hydroxybutyl)-. Following Lipinski's Rule of Five, Theophylline, 8-chloro-7-(3-hydroxybutyl)- 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 Theophylline, 8-chloro-7-(3-hydroxybutyl)-?
The CAS number of Theophylline, 8-chloro-7-(3-hydroxybutyl)- is 112458-72-7.
What is the molecular formula of Theophylline, 8-chloro-7-(3-hydroxybutyl)-?
The molecular formula of Theophylline, 8-chloro-7-(3-hydroxybutyl)- is C11H15ClN4O3.
What is the molecular weight of Theophylline, 8-chloro-7-(3-hydroxybutyl)-?
The molecular weight of Theophylline, 8-chloro-7-(3-hydroxybutyl)- is 286.08 g/mol.
Where can I buy Theophylline, 8-chloro-7-(3-hydroxybutyl)-?
You can request a quote for Theophylline, 8-chloro-7-(3-hydroxybutyl)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theophylline, 8-chloro-7-(3-hydroxybutyl)-?
Yes, KEHONG BIO provides custom synthesis services for Theophylline, 8-chloro-7-(3-hydroxybutyl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.