2,6-Diethylphenylisonitrile
TL;DR: 2,6-Diethylphenylisonitrile (CAS 2980-92-9) is a chemical compound with molecular formula C11H13N and molecular weight 159.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-diethyl-2-isocyanobenzene
Also Known As: 2,6-Diethylphenylisonitrile, 1,3-diethyl-2-isocyanobenzene, 2,6-Depi, 2,6-Diethylphenyl isocyanide, Benzene,1,3-diethyl-2-isocyano-
| Molecular Formula | C11H13N |
|---|---|
| Molecular Weight | 159.10 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 4.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 159.1048 |
| Heavy Atoms | 12 |
| Complexity | 165.0 |
Chemical Identifiers
| CAS Number | 2980-92-9 |
|---|---|
| SMILES | CCC1=C(C(=CC=C1)CC)[N+]#[C-] |
| InChIKey | HQEMVCBNLSTVAX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,6-Diethylphenylisonitrile (CAS 2980-92-9), with molecular formula C11H13N and molecular weight 159.10 g/mol. IUPAC: 1,3-diethyl-2-isocyanobenzene.
Chemical Property Profile of 2,6-Diethylphenylisonitrile
Property Insights of 2,6-Diethylphenylisonitrile
The XLogP value of 3.1 indicates that 2,6-Diethylphenylisonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 4.4 Ų, 2,6-Diethylphenylisonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,6-Diethylphenylisonitrile has 0 hydrogen bond donor(s) and 1 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 2,6-Diethylphenylisonitrile?
The CAS number of 2,6-Diethylphenylisonitrile is 2980-92-9.
What is the molecular formula of 2,6-Diethylphenylisonitrile?
The molecular formula of 2,6-Diethylphenylisonitrile is C11H13N.
What is the molecular weight of 2,6-Diethylphenylisonitrile?
The molecular weight of 2,6-Diethylphenylisonitrile is 159.10 g/mol.
Where can I buy 2,6-Diethylphenylisonitrile?
You can request a quote for 2,6-Diethylphenylisonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,6-Diethylphenylisonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2,6-Diethylphenylisonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.