(3,4-Dimethoxyphenyl)(isoquinolin-1-yl)methyl benzoate
TL;DR: (3,4-Dimethoxyphenyl)(isoquinolin-1-yl)methyl benzoate (CAS 52726-96-2) is a chemical compound with molecular formula C25H21NO4 and molecular weight 399.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3,4-dimethoxyphenyl)-isoquinolin-1-ylmethyl] benzoate
Also Known As: KST-1A5371, [-isoquinolin-1-yl-methyl]benzoate, [ -isoquinolin-1-yl-methyl]benzoate, (3,4-dimethoxyphenyl)(isoquinolin-1-yl)methyl benzoate, 1-Isoquinolinemethanol,a-(3,4-dimethoxyphenyl)-,1-benzoate
| Molecular Formula | C25H21NO4 |
|---|---|
| Molecular Weight | 399.15 g/mol |
| LogP | 5.1 |
| Topological Polar Surface Area | 57.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 399.14706 |
| Heavy Atoms | 30 |
| Complexity | 549.0 |
Chemical Identifiers
| CAS Number | 52726-96-2 |
|---|---|
| SMILES | COC1=C(C=C(C=C1)C(C2=NC=CC3=CC=CC=C32)OC(=O)C4=CC=CC=C4)OC |
| InChIKey | XZGKXUKUFJNPEL-UHFFFAOYSA-N |
Product Overview
(3,4-Dimethoxyphenyl)(isoquinolin-1-yl)methyl benzoate (CAS 52726-96-2), with molecular formula C25H21NO4 and molecular weight 399.15 g/mol. IUPAC: [(3,4-dimethoxyphenyl)-isoquinolin-1-ylmethyl] benzoate.
Chemical Property Profile of (3,4-Dimethoxyphenyl)(isoquinolin-1-yl)methyl benzoate
Property Insights of (3,4-Dimethoxyphenyl)(isoquinolin-1-yl)methyl benzoate
The XLogP value of 5.1 indicates that (3,4-Dimethoxyphenyl)(isoquinolin-1-yl)methyl benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 57.7 Ų, (3,4-Dimethoxyphenyl)(isoquinolin-1-yl)methyl benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (3,4-Dimethoxyphenyl)(isoquinolin-1-yl)methyl benzoate has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (3,4-Dimethoxyphenyl)(isoquinolin-1-yl)methyl benzoate?
The CAS number of (3,4-Dimethoxyphenyl)(isoquinolin-1-yl)methyl benzoate is 52726-96-2.
What is the molecular formula of (3,4-Dimethoxyphenyl)(isoquinolin-1-yl)methyl benzoate?
The molecular formula of (3,4-Dimethoxyphenyl)(isoquinolin-1-yl)methyl benzoate is C25H21NO4.
What is the molecular weight of (3,4-Dimethoxyphenyl)(isoquinolin-1-yl)methyl benzoate?
The molecular weight of (3,4-Dimethoxyphenyl)(isoquinolin-1-yl)methyl benzoate is 399.15 g/mol.
Where can I buy (3,4-Dimethoxyphenyl)(isoquinolin-1-yl)methyl benzoate?
You can request a quote for (3,4-Dimethoxyphenyl)(isoquinolin-1-yl)methyl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (3,4-Dimethoxyphenyl)(isoquinolin-1-yl)methyl benzoate?
Yes, KEHONG BIO provides custom synthesis services for (3,4-Dimethoxyphenyl)(isoquinolin-1-yl)methyl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.