8-(4-Hydroxyphenyl)theophylline
TL;DR: 8-(4-Hydroxyphenyl)theophylline (CAS 85872-69-1) is a chemical compound with molecular formula C13H12N4O3 and molecular weight 272.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-(4-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
Also Known As: 8-(4-hydroxyphenyl)theophylline, PDSP1_000312, PDSP1_001135, PDSP2_000310, PDSP2_001119
| Molecular Formula | C13H12N4O3 |
|---|---|
| Molecular Weight | 272.09 g/mol |
| LogP | 0.3329 |
| Topological Polar Surface Area | 92.91 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 272.09094 |
| Heavy Atoms | 20 |
| Complexity | 915.66974 |
Chemical Identifiers
| CAS Number | 85872-69-1 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)O |
Product Overview
8-(4-Hydroxyphenyl)theophylline (CAS 85872-69-1), with molecular formula C13H12N4O3 and molecular weight 272.09 g/mol. IUPAC: 8-(4-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione.
Chemical Property Profile of 8-(4-Hydroxyphenyl)theophylline
Property Insights of 8-(4-Hydroxyphenyl)theophylline
The XLogP value of 0.3329 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-(4-Hydroxyphenyl)theophylline. The TPSA of 92.91 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-(4-Hydroxyphenyl)theophylline. Following Lipinski's Rule of Five, 8-(4-Hydroxyphenyl)theophylline 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 8-(4-Hydroxyphenyl)theophylline?
The CAS number of 8-(4-Hydroxyphenyl)theophylline is 85872-69-1.
What is the molecular formula of 8-(4-Hydroxyphenyl)theophylline?
The molecular formula of 8-(4-Hydroxyphenyl)theophylline is C13H12N4O3.
What is the molecular weight of 8-(4-Hydroxyphenyl)theophylline?
The molecular weight of 8-(4-Hydroxyphenyl)theophylline is 272.09 g/mol.
Where can I buy 8-(4-Hydroxyphenyl)theophylline?
You can request a quote for 8-(4-Hydroxyphenyl)theophylline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-(4-Hydroxyphenyl)theophylline?
Yes, KEHONG BIO provides custom synthesis services for 8-(4-Hydroxyphenyl)theophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.