4-(Isoquinolin-1-ylmethyl)benzonitrile
TL;DR: 4-(Isoquinolin-1-ylmethyl)benzonitrile (CAS 98662-08-9) is a chemical compound with molecular formula C17H12N2 and molecular weight 244.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(isoquinolin-1-ylmethyl)benzonitrile
Also Known As: 1-(4-cyanobenzyl)isoquinoline, 4-(isoquinolin-1-ylmethyl)benzonitrile, 4-[(isoquinolin-1-yl)methyl]benzonitrile, Benzonitrile, 4-(1-isoquinolinylmethyl)-, J2.519.765H
| Molecular Formula | C17H12N2 |
|---|---|
| Molecular Weight | 244.10 g/mol |
| LogP | 3.69728 |
| Topological Polar Surface Area | 36.68 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 244.10005 |
| Heavy Atoms | 19 |
| Complexity | 746.81415 |
Chemical Identifiers
| CAS Number | 98662-08-9 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C=CN=C2CC3=CC=C(C=C3)C#N |
Product Overview
4-(Isoquinolin-1-ylmethyl)benzonitrile (CAS 98662-08-9), with molecular formula C17H12N2 and molecular weight 244.10 g/mol. IUPAC: 4-(isoquinolin-1-ylmethyl)benzonitrile.
Chemical Property Profile of 4-(Isoquinolin-1-ylmethyl)benzonitrile
Property Insights of 4-(Isoquinolin-1-ylmethyl)benzonitrile
The XLogP value of 3.69728 indicates that 4-(Isoquinolin-1-ylmethyl)benzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 36.68 Ų, 4-(Isoquinolin-1-ylmethyl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(Isoquinolin-1-ylmethyl)benzonitrile has 0 hydrogen bond donor(s) and 2 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-(Isoquinolin-1-ylmethyl)benzonitrile?
The CAS number of 4-(Isoquinolin-1-ylmethyl)benzonitrile is 98662-08-9.
What is the molecular formula of 4-(Isoquinolin-1-ylmethyl)benzonitrile?
The molecular formula of 4-(Isoquinolin-1-ylmethyl)benzonitrile is C17H12N2.
What is the molecular weight of 4-(Isoquinolin-1-ylmethyl)benzonitrile?
The molecular weight of 4-(Isoquinolin-1-ylmethyl)benzonitrile is 244.10 g/mol.
Where can I buy 4-(Isoquinolin-1-ylmethyl)benzonitrile?
You can request a quote for 4-(Isoquinolin-1-ylmethyl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(Isoquinolin-1-ylmethyl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(Isoquinolin-1-ylmethyl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.