Theophylline-ethylenediamine
TL;DR: Theophylline-ethylenediamine (CAS 95646-60-9) is a chemical compound with molecular formula C9H16N6O2 and molecular weight 240.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dimethyl-7H-purine-2,6-dione;ethane-1,2-diamine
Also Known As: Euphylline, Euphyllin, aminophylline, Methophylline, Theophyllamine
| Molecular Formula | C9H16N6O2 |
|---|---|
| Molecular Weight | 240.13 g/mol |
| LogP | -2.1359 |
| Topological Polar Surface Area | 121.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 240.13347 |
| Heavy Atoms | 17 |
| Complexity | 273.0 |
Chemical Identifiers
| CAS Number | 95646-60-9 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N |
| InChIKey | LHRHXWBJUQKYEL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Theophylline-ethylenediamine (CAS 95646-60-9), with molecular formula C9H16N6O2 and molecular weight 240.13 g/mol. IUPAC: 1,3-dimethyl-7H-purine-2,6-dione;ethane-1,2-diamine.
Chemical Property Profile of Theophylline-ethylenediamine
Property Insights of Theophylline-ethylenediamine
The XLogP value of -2.1359 indicates that Theophylline-ethylenediamine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 121.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Theophylline-ethylenediamine. Following Lipinski's Rule of Five, Theophylline-ethylenediamine has 3 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-ethylenediamine?
The CAS number of Theophylline-ethylenediamine is 95646-60-9.
What is the molecular formula of Theophylline-ethylenediamine?
The molecular formula of Theophylline-ethylenediamine is C9H16N6O2.
What is the molecular weight of Theophylline-ethylenediamine?
The molecular weight of Theophylline-ethylenediamine is 240.13 g/mol.
Where can I buy Theophylline-ethylenediamine?
You can request a quote for Theophylline-ethylenediamine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theophylline-ethylenediamine?
Yes, KEHONG BIO provides custom synthesis services for Theophylline-ethylenediamine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.