Theophylline, 7-(2-guanidinoethyl)-, hemisulfate
TL;DR: Theophylline, 7-(2-guanidinoethyl)-, hemisulfate (CAS 63077-40-7) is a chemical compound with molecular formula C20H32N14O8S and molecular weight 628.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis(2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]guanidine);sulfuric acid
Also Known As: 7-(2-Guanidinoethyl)theophylline hemisulfate, Theophylline, 7-(2-guanidinoethyl)-, hemisulfate, 7-(beta-Guanidinoethyl)theophylline hemisulphate, C10H15N7O2.1/2H2O4S, C10-H15-N7-O2.1/2H2-O4-S
| Molecular Formula | C20H32N14O8S |
|---|---|
| Molecular Weight | 628.22 g/mol |
| LogP | -5.2386 |
| Topological Polar Surface Area | 327.04 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 6 |
| Exact Mass | 628.22485 |
| Heavy Atoms | 43 |
| Complexity | 1893.8953 |
Chemical Identifiers
| CAS Number | 63077-40-7 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN=C(N)N.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN=C(N)N.OS(=O)(=O)O |
Product Overview
Theophylline, 7-(2-guanidinoethyl)-, hemisulfate (CAS 63077-40-7), with molecular formula C20H32N14O8S and molecular weight 628.22 g/mol. IUPAC: bis(2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]guanidine);sulfuric acid.
Chemical Property Profile of Theophylline, 7-(2-guanidinoethyl)-, hemisulfate
Property Insights of Theophylline, 7-(2-guanidinoethyl)-, hemisulfate
The XLogP value of -5.2386 indicates that Theophylline, 7-(2-guanidinoethyl)-, hemisulfate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 327.04 Ų indicates high polarity, suggesting Theophylline, 7-(2-guanidinoethyl)-, hemisulfate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Theophylline, 7-(2-guanidinoethyl)-, hemisulfate has 6 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Theophylline, 7-(2-guanidinoethyl)-, hemisulfate?
The CAS number of Theophylline, 7-(2-guanidinoethyl)-, hemisulfate is 63077-40-7.
What is the molecular formula of Theophylline, 7-(2-guanidinoethyl)-, hemisulfate?
The molecular formula of Theophylline, 7-(2-guanidinoethyl)-, hemisulfate is C20H32N14O8S.
What is the molecular weight of Theophylline, 7-(2-guanidinoethyl)-, hemisulfate?
The molecular weight of Theophylline, 7-(2-guanidinoethyl)-, hemisulfate is 628.22 g/mol.
Where can I buy Theophylline, 7-(2-guanidinoethyl)-, hemisulfate?
You can request a quote for Theophylline, 7-(2-guanidinoethyl)-, hemisulfate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theophylline, 7-(2-guanidinoethyl)-, hemisulfate?
Yes, KEHONG BIO provides custom synthesis services for Theophylline, 7-(2-guanidinoethyl)-, hemisulfate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.