3-Chloro-4-((4-methylpiperazin-1-yl)methyl)benzonitrile
TL;DR: 3-Chloro-4-((4-methylpiperazin-1-yl)methyl)benzonitrile (CAS 346451-20-5) is a chemical compound with molecular formula C13H16ClN3 and molecular weight 249.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-chloro-4-[(4-methylpiperazin-1-yl)methyl]benzonitrile
Also Known As: BAS 04829675, 3-chloro-4-((4-methylpiperazin-1-yl)methyl)benzonitrile, 3-Chloro-4-(4-methyl-piperazin-1-ylmethyl)-benzonitrile, 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]benzonitrile, 3-chloro-4-[(4-methylpiperazinyl)methyl]benzenecarbonitrile
| Molecular Formula | C13H16ClN3 |
|---|---|
| Molecular Weight | 249.10 g/mol |
| LogP | 1.95908 |
| Topological Polar Surface Area | 30.27 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 249.10327 |
| Heavy Atoms | 17 |
| Complexity | 430.78098 |
Chemical Identifiers
| CAS Number | 346451-20-5 |
|---|---|
| SMILES | CN1CCN(CC1)CC2=C(C=C(C=C2)C#N)Cl |
Product Overview
3-Chloro-4-((4-methylpiperazin-1-yl)methyl)benzonitrile (CAS 346451-20-5), with molecular formula C13H16ClN3 and molecular weight 249.10 g/mol. IUPAC: 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]benzonitrile.
Chemical Property Profile of 3-Chloro-4-((4-methylpiperazin-1-yl)methyl)benzonitrile
Property Insights of 3-Chloro-4-((4-methylpiperazin-1-yl)methyl)benzonitrile
The XLogP value of 1.95908 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Chloro-4-((4-methylpiperazin-1-yl)methyl)benzonitrile. With a topological polar surface area (TPSA) of 30.27 Ų, 3-Chloro-4-((4-methylpiperazin-1-yl)methyl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Chloro-4-((4-methylpiperazin-1-yl)methyl)benzonitrile has 0 hydrogen bond donor(s) and 3 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-Chloro-4-((4-methylpiperazin-1-yl)methyl)benzonitrile?
The CAS number of 3-Chloro-4-((4-methylpiperazin-1-yl)methyl)benzonitrile is 346451-20-5.
What is the molecular formula of 3-Chloro-4-((4-methylpiperazin-1-yl)methyl)benzonitrile?
The molecular formula of 3-Chloro-4-((4-methylpiperazin-1-yl)methyl)benzonitrile is C13H16ClN3.
What is the molecular weight of 3-Chloro-4-((4-methylpiperazin-1-yl)methyl)benzonitrile?
The molecular weight of 3-Chloro-4-((4-methylpiperazin-1-yl)methyl)benzonitrile is 249.10 g/mol.
Where can I buy 3-Chloro-4-((4-methylpiperazin-1-yl)methyl)benzonitrile?
You can request a quote for 3-Chloro-4-((4-methylpiperazin-1-yl)methyl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chloro-4-((4-methylpiperazin-1-yl)methyl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Chloro-4-((4-methylpiperazin-1-yl)methyl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.