Ethyl 4-((4-isonicotinoyl-1-oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoate
TL;DR: Ethyl 4-((4-isonicotinoyl-1-oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoate (CAS 500198-59-4) is a chemical compound with molecular formula C24H19N3O4 and molecular weight 413.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-[[1-oxo-4-(pyridine-4-carbonyl)-2H-isoquinolin-3-yl]amino]benzoate
Also Known As: J1.994.040C, AB00685707-01, F1172-0011, ethyl 4-((4-isonicotinoyl-1-oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoate, ethyl p-(4-isonicotinoyl-1-oxo-1,2-dihydro-3-isoquinolylamino)benzoate
| Molecular Formula | C24H19N3O4 |
|---|---|
| Molecular Weight | 413.14 g/mol |
| LogP | 4.0744 |
| Topological Polar Surface Area | 101.15 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 413.13754 |
| Heavy Atoms | 31 |
| Complexity | 1312.4934 |
Chemical Identifiers
| CAS Number | 500198-59-4 |
|---|---|
| SMILES | CCOC(=O)C1=CC=C(C=C1)NC2=C(C3=CC=CC=C3C(=O)N2)C(=O)C4=CC=NC=C4 |
Product Overview
Ethyl 4-((4-isonicotinoyl-1-oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoate (CAS 500198-59-4), with molecular formula C24H19N3O4 and molecular weight 413.14 g/mol. IUPAC: ethyl 4-[[1-oxo-4-(pyridine-4-carbonyl)-2H-isoquinolin-3-yl]amino]benzoate.
Chemical Property Profile of Ethyl 4-((4-isonicotinoyl-1-oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoate
Property Insights of Ethyl 4-((4-isonicotinoyl-1-oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoate
The XLogP value of 4.0744 indicates that Ethyl 4-((4-isonicotinoyl-1-oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 101.15 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 4-((4-isonicotinoyl-1-oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoate. Following Lipinski's Rule of Five, Ethyl 4-((4-isonicotinoyl-1-oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoate 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 Ethyl 4-((4-isonicotinoyl-1-oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoate?
The CAS number of Ethyl 4-((4-isonicotinoyl-1-oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoate is 500198-59-4.
What is the molecular formula of Ethyl 4-((4-isonicotinoyl-1-oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoate?
The molecular formula of Ethyl 4-((4-isonicotinoyl-1-oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoate is C24H19N3O4.
What is the molecular weight of Ethyl 4-((4-isonicotinoyl-1-oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoate?
The molecular weight of Ethyl 4-((4-isonicotinoyl-1-oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoate is 413.14 g/mol.
Where can I buy Ethyl 4-((4-isonicotinoyl-1-oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoate?
You can request a quote for Ethyl 4-((4-isonicotinoyl-1-oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4-((4-isonicotinoyl-1-oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-((4-isonicotinoyl-1-oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.