Theophylline-8-acetic acid
TL;DR: Theophylline-8-acetic acid (CAS 5439-51-0) is a chemical compound with molecular formula C9H10N4O4 and molecular weight 238.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)acetic acid
Also Known As: Theophylline-8-acetic acid, Theophyllineacetic acid, 8-Theophyllineacetic acid, Theophyllin-8-essigsaure, 2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)acetic acid
| Molecular Formula | C9H10N4O4 |
|---|---|
| Molecular Weight | 238.07 g/mol |
| LogP | -0.5 |
| Topological Polar Surface Area | 107.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 238.0702 |
| Heavy Atoms | 17 |
| Complexity | 385.0 |
Chemical Identifiers
| CAS Number | 5439-51-0 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CC(=O)O |
| InChIKey | ROGKZDYGTGQMHE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Theophylline-8-acetic acid (CAS 5439-51-0), with molecular formula C9H10N4O4 and molecular weight 238.07 g/mol. IUPAC: 2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)acetic acid.
Chemical Property Profile of Theophylline-8-acetic acid
Property Insights of Theophylline-8-acetic acid
The XLogP value of -0.5 indicates that Theophylline-8-acetic acid is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 107.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Theophylline-8-acetic acid. Following Lipinski's Rule of Five, Theophylline-8-acetic acid has 2 hydrogen bond donor(s) and 5 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-acetic acid?
The CAS number of Theophylline-8-acetic acid is 5439-51-0.
What is the molecular formula of Theophylline-8-acetic acid?
The molecular formula of Theophylline-8-acetic acid is C9H10N4O4.
What is the molecular weight of Theophylline-8-acetic acid?
The molecular weight of Theophylline-8-acetic acid is 238.07 g/mol.
Where can I buy Theophylline-8-acetic acid?
You can request a quote for Theophylline-8-acetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theophylline-8-acetic acid?
Yes, KEHONG BIO provides custom synthesis services for Theophylline-8-acetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.