1-(Benzyl)-1,2,3,6-tetrahydroisonicotinonitrile
TL;DR: 1-(Benzyl)-1,2,3,6-tetrahydroisonicotinonitrile (CAS 51281-64-2) is a chemical compound with molecular formula C13H14N2 and molecular weight 198.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-benzyl-3,6-dihydro-2H-pyridine-4-carbonitrile
Also Known As: 1-(Benzyl)-1,2,3,6-tetrahydroisonicotinonitrile, 1-benzyl-3,6-dihydro-2H-pyridine-4-carbonitrile, 1-benzyl-1,2,3,6-tetrahydropyridine-4-carbonitrile, 1- -1,2,3,6-tetrahydroisonicotinonitrile, 4-Cyano-N-benzyl-1,2,5,6-tetrahydropyridin
| Molecular Formula | C13H14N2 |
|---|---|
| Molecular Weight | 198.12 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 27.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 198.11569 |
| Heavy Atoms | 15 |
| Complexity | 278.0 |
Chemical Identifiers
| CAS Number | 51281-64-2 |
|---|---|
| SMILES | C1CN(CC=C1C#N)CC2=CC=CC=C2 |
| InChIKey | WXEFCWCPTMOIAH-UHFFFAOYSA-N |
Product Overview
1-(Benzyl)-1,2,3,6-tetrahydroisonicotinonitrile (CAS 51281-64-2), with molecular formula C13H14N2 and molecular weight 198.12 g/mol. IUPAC: 1-benzyl-3,6-dihydro-2H-pyridine-4-carbonitrile.
Chemical Property Profile of 1-(Benzyl)-1,2,3,6-tetrahydroisonicotinonitrile
Property Insights of 1-(Benzyl)-1,2,3,6-tetrahydroisonicotinonitrile
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(Benzyl)-1,2,3,6-tetrahydroisonicotinonitrile. With a topological polar surface area (TPSA) of 27.0 Ų, 1-(Benzyl)-1,2,3,6-tetrahydroisonicotinonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(Benzyl)-1,2,3,6-tetrahydroisonicotinonitrile 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 1-(Benzyl)-1,2,3,6-tetrahydroisonicotinonitrile?
The CAS number of 1-(Benzyl)-1,2,3,6-tetrahydroisonicotinonitrile is 51281-64-2.
What is the molecular formula of 1-(Benzyl)-1,2,3,6-tetrahydroisonicotinonitrile?
The molecular formula of 1-(Benzyl)-1,2,3,6-tetrahydroisonicotinonitrile is C13H14N2.
What is the molecular weight of 1-(Benzyl)-1,2,3,6-tetrahydroisonicotinonitrile?
The molecular weight of 1-(Benzyl)-1,2,3,6-tetrahydroisonicotinonitrile is 198.12 g/mol.
Where can I buy 1-(Benzyl)-1,2,3,6-tetrahydroisonicotinonitrile?
You can request a quote for 1-(Benzyl)-1,2,3,6-tetrahydroisonicotinonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(Benzyl)-1,2,3,6-tetrahydroisonicotinonitrile?
Yes, KEHONG BIO provides custom synthesis services for 1-(Benzyl)-1,2,3,6-tetrahydroisonicotinonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.