ethyl 5-mercapto-1H-imidazole-4-carboxylate
TL;DR: ethyl 5-mercapto-1H-imidazole-4-carboxylate (CAS 58413-34-6) is a chemical compound with molecular formula C6H8N2O2S and molecular weight 172.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-sulfanyl-1H-imidazole-5-carboxylate
Also Known As: TOS-BB-0629, ethyl 5-mercapto-1H-imidazole-4-carboxylate, ethyl 4-sulfanyl-1H-imidazole-5-carboxylate, 1H-Imidazole-4-carboxylic acid, 5-mercapto-, ethyl ester, ETHYL 5-SULFANYL-1H-IMIDAZOLE-4-CARBOXYLATE
| Molecular Formula | C6H8N2O2S |
|---|---|
| Molecular Weight | 172.03 g/mol |
| LogP | 0.8751 |
| Topological Polar Surface Area | 54.98 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 172.03065 |
| Heavy Atoms | 11 |
| Complexity | 258.8399 |
Chemical Identifiers
| CAS Number | 58413-34-6 |
|---|---|
| SMILES | CCOC(=O)C1=C(N=CN1)S |
Product Overview
ethyl 5-mercapto-1H-imidazole-4-carboxylate (CAS 58413-34-6), with molecular formula C6H8N2O2S and molecular weight 172.03 g/mol. IUPAC: ethyl 4-sulfanyl-1H-imidazole-5-carboxylate.
Chemical Property Profile of ethyl 5-mercapto-1H-imidazole-4-carboxylate
Property Insights of ethyl 5-mercapto-1H-imidazole-4-carboxylate
The XLogP value of 0.8751 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ethyl 5-mercapto-1H-imidazole-4-carboxylate. With a topological polar surface area (TPSA) of 54.98 Ų, ethyl 5-mercapto-1H-imidazole-4-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ethyl 5-mercapto-1H-imidazole-4-carboxylate 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 ethyl 5-mercapto-1H-imidazole-4-carboxylate?
The CAS number of ethyl 5-mercapto-1H-imidazole-4-carboxylate is 58413-34-6.
What is the molecular formula of ethyl 5-mercapto-1H-imidazole-4-carboxylate?
The molecular formula of ethyl 5-mercapto-1H-imidazole-4-carboxylate is C6H8N2O2S.
What is the molecular weight of ethyl 5-mercapto-1H-imidazole-4-carboxylate?
The molecular weight of ethyl 5-mercapto-1H-imidazole-4-carboxylate is 172.03 g/mol.
Where can I buy ethyl 5-mercapto-1H-imidazole-4-carboxylate?
You can request a quote for ethyl 5-mercapto-1H-imidazole-4-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 5-mercapto-1H-imidazole-4-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 5-mercapto-1H-imidazole-4-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.