Ethyl 2-(2-benzoyl-1-cyanoisoquinolin-1-yl)acetate
TL;DR: Ethyl 2-(2-benzoyl-1-cyanoisoquinolin-1-yl)acetate (CAS 6457-27-8) is a chemical compound with molecular formula C21H18N2O3 and molecular weight 346.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-(2-benzoyl-1-cyanoisoquinolin-1-yl)acetate
Also Known As: ethyl 2-(2-benzoyl-1-cyanoisoquinolin-1-yl)acetate, ethyl(2-benzoyl-1-cyano-1,2-dihydro-1-isoquinolinyl)acetate, AQ-405/42300295
| Molecular Formula | C21H18N2O3 |
|---|---|
| Molecular Weight | 346.13 g/mol |
| LogP | 3.48538 |
| Topological Polar Surface Area | 70.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 346.13174 |
| Heavy Atoms | 26 |
| Complexity | 898.9722 |
Chemical Identifiers
| CAS Number | 6457-27-8 |
|---|---|
| SMILES | CCOC(=O)CC1(C2=CC=CC=C2C=CN1C(=O)C3=CC=CC=C3)C#N |
Product Overview
Ethyl 2-(2-benzoyl-1-cyanoisoquinolin-1-yl)acetate (CAS 6457-27-8), with molecular formula C21H18N2O3 and molecular weight 346.13 g/mol. IUPAC: ethyl 2-(2-benzoyl-1-cyanoisoquinolin-1-yl)acetate.
Chemical Property Profile of Ethyl 2-(2-benzoyl-1-cyanoisoquinolin-1-yl)acetate
Property Insights of Ethyl 2-(2-benzoyl-1-cyanoisoquinolin-1-yl)acetate
The XLogP value of 3.48538 indicates that Ethyl 2-(2-benzoyl-1-cyanoisoquinolin-1-yl)acetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 70.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 2-(2-benzoyl-1-cyanoisoquinolin-1-yl)acetate. Following Lipinski's Rule of Five, Ethyl 2-(2-benzoyl-1-cyanoisoquinolin-1-yl)acetate has 0 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 2-(2-benzoyl-1-cyanoisoquinolin-1-yl)acetate?
The CAS number of Ethyl 2-(2-benzoyl-1-cyanoisoquinolin-1-yl)acetate is 6457-27-8.
What is the molecular formula of Ethyl 2-(2-benzoyl-1-cyanoisoquinolin-1-yl)acetate?
The molecular formula of Ethyl 2-(2-benzoyl-1-cyanoisoquinolin-1-yl)acetate is C21H18N2O3.
What is the molecular weight of Ethyl 2-(2-benzoyl-1-cyanoisoquinolin-1-yl)acetate?
The molecular weight of Ethyl 2-(2-benzoyl-1-cyanoisoquinolin-1-yl)acetate is 346.13 g/mol.
Where can I buy Ethyl 2-(2-benzoyl-1-cyanoisoquinolin-1-yl)acetate?
You can request a quote for Ethyl 2-(2-benzoyl-1-cyanoisoquinolin-1-yl)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-(2-benzoyl-1-cyanoisoquinolin-1-yl)acetate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-(2-benzoyl-1-cyanoisoquinolin-1-yl)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.