Theophylline, 8-(4-hydroxybutyl)-
TL;DR: Theophylline, 8-(4-hydroxybutyl)- (CAS 35873-44-0) is a chemical compound with molecular formula C11H16N4O3 and molecular weight 252.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-(4-hydroxybutyl)-1,3-dimethyl-7H-purine-2,6-dione
Also Known As: 8-(4-Hydroxybutyl)theophylline, Theophylline, 8-(4-hydroxybutyl)-, Xanthine, 1,3-dimethyl-8-(4-hydroxybutyl)-, 8-(4-hydroxybutyl)-1,3-dimethyl-7H-purine-2,6-dione, 8-(4-hydroxybutyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione
| Molecular Formula | C11H16N4O3 |
|---|---|
| Molecular Weight | 252.12 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 89.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 252.12224 |
| Heavy Atoms | 18 |
| Complexity | 349.0 |
Chemical Identifiers
| CAS Number | 35873-44-0 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCCCO |
| InChIKey | NIAMBTSPHJKHDH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Theophylline, 8-(4-hydroxybutyl)- (CAS 35873-44-0), with molecular formula C11H16N4O3 and molecular weight 252.12 g/mol. IUPAC: 8-(4-hydroxybutyl)-1,3-dimethyl-7H-purine-2,6-dione.
Chemical Property Profile of Theophylline, 8-(4-hydroxybutyl)-
Property Insights of Theophylline, 8-(4-hydroxybutyl)-
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Theophylline, 8-(4-hydroxybutyl)-. The TPSA of 89.5 Ų falls within the moderate polarity range, balancing permeability and solubility for Theophylline, 8-(4-hydroxybutyl)-. Following Lipinski's Rule of Five, Theophylline, 8-(4-hydroxybutyl)- 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
Frequently Asked Questions
What is the CAS number of Theophylline, 8-(4-hydroxybutyl)-?
The CAS number of Theophylline, 8-(4-hydroxybutyl)- is 35873-44-0.
What is the molecular formula of Theophylline, 8-(4-hydroxybutyl)-?
The molecular formula of Theophylline, 8-(4-hydroxybutyl)- is C11H16N4O3.
What is the molecular weight of Theophylline, 8-(4-hydroxybutyl)-?
The molecular weight of Theophylline, 8-(4-hydroxybutyl)- is 252.12 g/mol.
Where can I buy Theophylline, 8-(4-hydroxybutyl)-?
You can request a quote for Theophylline, 8-(4-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-(4-hydroxybutyl)-?
Yes, KEHONG BIO provides custom synthesis services for Theophylline, 8-(4-hydroxybutyl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.