3-Isoquinolinecarbonitrile
TL;DR: 3-Isoquinolinecarbonitrile (CAS 13612-59-4) is a chemical compound with molecular formula C10H6N2 and molecular weight 154.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
isoquinoline-3-carbonitrile
Also Known As: 3-Isoquinolinecarbonitrile, isoquinoline-3-carbonitrile, 3-Cyanoisoquinoline, 3-cyano-isoquinoline, 3-Isoquinolinecarbonitrile, 99%
| Molecular Formula | C10H6N2 |
|---|---|
| Molecular Weight | 154.05 g/mol |
| LogP | 2.10648 |
| Topological Polar Surface Area | 36.68 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 154.0531 |
| Heavy Atoms | 12 |
| Complexity | 454.5904 |
Chemical Identifiers
| CAS Number | 13612-59-4 |
|---|---|
| SMILES | C1=CC=C2C=NC(=CC2=C1)C#N |
Product Overview
3-Isoquinolinecarbonitrile (CAS 13612-59-4), with molecular formula C10H6N2 and molecular weight 154.05 g/mol. IUPAC: isoquinoline-3-carbonitrile.
Chemical Property Profile of 3-Isoquinolinecarbonitrile
Property Insights of 3-Isoquinolinecarbonitrile
The XLogP value of 2.10648 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Isoquinolinecarbonitrile. With a topological polar surface area (TPSA) of 36.68 Ų, 3-Isoquinolinecarbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Isoquinolinecarbonitrile 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 3-Isoquinolinecarbonitrile?
The CAS number of 3-Isoquinolinecarbonitrile is 13612-59-4.
What is the molecular formula of 3-Isoquinolinecarbonitrile?
The molecular formula of 3-Isoquinolinecarbonitrile is C10H6N2.
What is the molecular weight of 3-Isoquinolinecarbonitrile?
The molecular weight of 3-Isoquinolinecarbonitrile is 154.05 g/mol.
Where can I buy 3-Isoquinolinecarbonitrile?
You can request a quote for 3-Isoquinolinecarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Isoquinolinecarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Isoquinolinecarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.