4-Isothiocyanate-piretanide
TL;DR: 4-Isothiocyanate-piretanide (CAS 120749-13-5) is a chemical compound with molecular formula C18H13N3O5S2 and molecular weight 415.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(4-isothiocyanatophenoxy)-3-pyrrol-1-yl-5-sulfamoylbenzoic acid
Also Known As: 4-Isothiocyanate-piretanide, 4-(4-isothiocyanatophenoxy)-3-pyrrol-1-yl-5-sulfamoylbenzoic acid, 4-(4-Isothiocyanatephenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid, 4-(4-Isothiocyanatophenoxy)-3-(1H-pyrrol-1-yl)-5-sulfamoylbenzoic acid, RefChem:99518
| Molecular Formula | C18H13N3O5S2 |
|---|---|
| Molecular Weight | 415.03 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 164.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 415.02966 |
| Heavy Atoms | 28 |
| Complexity | 705.0 |
Chemical Identifiers
| CAS Number | 120749-13-5 |
|---|---|
| SMILES | C1=CN(C=C1)C2=C(C(=CC(=C2)C(=O)O)S(=O)(=O)N)OC3=CC=C(C=C3)N=C=S |
| InChIKey | LHAQGDNTMHFRAI-UHFFFAOYSA-N |
Product Overview
4-Isothiocyanate-piretanide (CAS 120749-13-5), with molecular formula C18H13N3O5S2 and molecular weight 415.03 g/mol. IUPAC: 4-(4-isothiocyanatophenoxy)-3-pyrrol-1-yl-5-sulfamoylbenzoic acid.
Chemical Property Profile of 4-Isothiocyanate-piretanide
Property Insights of 4-Isothiocyanate-piretanide
The XLogP value of 3.3 indicates that 4-Isothiocyanate-piretanide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 164.0 Ų indicates high polarity, suggesting 4-Isothiocyanate-piretanide may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4-Isothiocyanate-piretanide has 2 hydrogen bond donor(s) and 8 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-Isothiocyanate-piretanide?
The CAS number of 4-Isothiocyanate-piretanide is 120749-13-5.
What is the molecular formula of 4-Isothiocyanate-piretanide?
The molecular formula of 4-Isothiocyanate-piretanide is C18H13N3O5S2.
What is the molecular weight of 4-Isothiocyanate-piretanide?
The molecular weight of 4-Isothiocyanate-piretanide is 415.03 g/mol.
Where can I buy 4-Isothiocyanate-piretanide?
You can request a quote for 4-Isothiocyanate-piretanide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Isothiocyanate-piretanide?
Yes, KEHONG BIO provides custom synthesis services for 4-Isothiocyanate-piretanide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.