4-(2-Succinimidoethylthio)phenyl 4-guanidinobenzoate
TL;DR: 4-(2-Succinimidoethylthio)phenyl 4-guanidinobenzoate (CAS 114568-26-2) is a chemical compound with molecular formula C20H20N4O4S and molecular weight 412.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate
Also Known As: Patamostat, Patamostat [INN], Patomostat, 4-(2-succinimidoethylthio)phenyl 4-guanidinobenzoate, [4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate
| Molecular Formula | C20H20N4O4S |
|---|---|
| Molecular Weight | 412.12 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 153.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 412.1205 |
| Heavy Atoms | 29 |
| Complexity | 620.0 |
Chemical Identifiers
| CAS Number | 114568-26-2 |
|---|---|
| SMILES | C1CC(=O)N(C1=O)CCSC2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)N=C(N)N |
| InChIKey | ILRQPCQIFIURTG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(2-Succinimidoethylthio)phenyl 4-guanidinobenzoate (CAS 114568-26-2), with molecular formula C20H20N4O4S and molecular weight 412.12 g/mol. IUPAC: [4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate.
Chemical Property Profile of 4-(2-Succinimidoethylthio)phenyl 4-guanidinobenzoate
Property Insights of 4-(2-Succinimidoethylthio)phenyl 4-guanidinobenzoate
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(2-Succinimidoethylthio)phenyl 4-guanidinobenzoate. The TPSA of 153.0 Ų indicates high polarity, suggesting 4-(2-Succinimidoethylthio)phenyl 4-guanidinobenzoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4-(2-Succinimidoethylthio)phenyl 4-guanidinobenzoate has 2 hydrogen bond donor(s) and 6 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 4-(2-Succinimidoethylthio)phenyl 4-guanidinobenzoate?
The CAS number of 4-(2-Succinimidoethylthio)phenyl 4-guanidinobenzoate is 114568-26-2.
What is the molecular formula of 4-(2-Succinimidoethylthio)phenyl 4-guanidinobenzoate?
The molecular formula of 4-(2-Succinimidoethylthio)phenyl 4-guanidinobenzoate is C20H20N4O4S.
What is the molecular weight of 4-(2-Succinimidoethylthio)phenyl 4-guanidinobenzoate?
The molecular weight of 4-(2-Succinimidoethylthio)phenyl 4-guanidinobenzoate is 412.12 g/mol.
Where can I buy 4-(2-Succinimidoethylthio)phenyl 4-guanidinobenzoate?
You can request a quote for 4-(2-Succinimidoethylthio)phenyl 4-guanidinobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(2-Succinimidoethylthio)phenyl 4-guanidinobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 4-(2-Succinimidoethylthio)phenyl 4-guanidinobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.