8-(Hydroxymethyl)theophylline
TL;DR: 8-(Hydroxymethyl)theophylline (CAS 2879-16-5) is a chemical compound with molecular formula C8H10N4O3 and molecular weight 210.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-(hydroxymethyl)-1,3-dimethyl-7H-purine-2,6-dione
Also Known As: 8-Oxymethyltheophylline, Theophylline, 8-(hydroxymethyl)-, 8-(Hydroxymethyl)theophylline, 8-(Hydroxymethyl)theophyline, 8-(hydroxymethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
| Molecular Formula | C8H10N4O3 |
|---|---|
| Molecular Weight | 210.08 g/mol |
| LogP | -0.9 |
| Topological Polar Surface Area | 89.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 210.07529 |
| Heavy Atoms | 15 |
| Complexity | 308.0 |
Chemical Identifiers
| CAS Number | 2879-16-5 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CO |
| InChIKey | GHYKZCOUOKEWNN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
8-(Hydroxymethyl)theophylline (CAS 2879-16-5), with molecular formula C8H10N4O3 and molecular weight 210.08 g/mol. IUPAC: 8-(hydroxymethyl)-1,3-dimethyl-7H-purine-2,6-dione.
Chemical Property Profile of 8-(Hydroxymethyl)theophylline
Property Insights of 8-(Hydroxymethyl)theophylline
The XLogP value of -0.9 indicates that 8-(Hydroxymethyl)theophylline is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 89.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-(Hydroxymethyl)theophylline. Following Lipinski's Rule of Five, 8-(Hydroxymethyl)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-(Hydroxymethyl)theophylline?
The CAS number of 8-(Hydroxymethyl)theophylline is 2879-16-5.
What is the molecular formula of 8-(Hydroxymethyl)theophylline?
The molecular formula of 8-(Hydroxymethyl)theophylline is C8H10N4O3.
What is the molecular weight of 8-(Hydroxymethyl)theophylline?
The molecular weight of 8-(Hydroxymethyl)theophylline is 210.08 g/mol.
Where can I buy 8-(Hydroxymethyl)theophylline?
You can request a quote for 8-(Hydroxymethyl)theophylline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-(Hydroxymethyl)theophylline?
Yes, KEHONG BIO provides custom synthesis services for 8-(Hydroxymethyl)theophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.