Diethyl 2-mercapto-4,5-imidazoledicarboxylate
TL;DR: Diethyl 2-mercapto-4,5-imidazoledicarboxylate (CAS 69039-88-9) is a chemical compound with molecular formula C9H12N2O4S and molecular weight 244.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate
Also Known As: diethyl 2-mercapto-4,5-imidazoledicarboxylate, diethyl 2-mercapto-4,5-imidazole-dicarboxylate, diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate, Diethyl 2-sulfanylidene-2,3-dihydro-1H-imidazole-4,5-dicarboxylate, RefChem:337838
| Molecular Formula | C9H12N2O4S |
|---|---|
| Molecular Weight | 244.05 g/mol |
| LogP | 1.42569 |
| Topological Polar Surface Area | 84.18 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 244.05177 |
| Heavy Atoms | 16 |
| Complexity | 410.10663 |
Chemical Identifiers
| CAS Number | 69039-88-9 |
|---|---|
| SMILES | CCOC(=O)C1=C(NC(=S)N1)C(=O)OCC |
Product Overview
Diethyl 2-mercapto-4,5-imidazoledicarboxylate (CAS 69039-88-9), with molecular formula C9H12N2O4S and molecular weight 244.05 g/mol. IUPAC: diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate.
Chemical Property Profile of Diethyl 2-mercapto-4,5-imidazoledicarboxylate
Property Insights of Diethyl 2-mercapto-4,5-imidazoledicarboxylate
The XLogP value of 1.42569 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl 2-mercapto-4,5-imidazoledicarboxylate. The TPSA of 84.18 Ų falls within the moderate polarity range, balancing permeability and solubility for Diethyl 2-mercapto-4,5-imidazoledicarboxylate. Following Lipinski's Rule of Five, Diethyl 2-mercapto-4,5-imidazoledicarboxylate 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 Diethyl 2-mercapto-4,5-imidazoledicarboxylate?
The CAS number of Diethyl 2-mercapto-4,5-imidazoledicarboxylate is 69039-88-9.
What is the molecular formula of Diethyl 2-mercapto-4,5-imidazoledicarboxylate?
The molecular formula of Diethyl 2-mercapto-4,5-imidazoledicarboxylate is C9H12N2O4S.
What is the molecular weight of Diethyl 2-mercapto-4,5-imidazoledicarboxylate?
The molecular weight of Diethyl 2-mercapto-4,5-imidazoledicarboxylate is 244.05 g/mol.
Where can I buy Diethyl 2-mercapto-4,5-imidazoledicarboxylate?
You can request a quote for Diethyl 2-mercapto-4,5-imidazoledicarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl 2-mercapto-4,5-imidazoledicarboxylate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl 2-mercapto-4,5-imidazoledicarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.