4-(1-sec-Butyl-3,5,8-trioxabicyclo(2.2.2)octan-4-yl)benzonitrile
TL;DR: 4-(1-sec-Butyl-3,5,8-trioxabicyclo(2.2.2)octan-4-yl)benzonitrile (CAS 1469-55-2) is a chemical compound with molecular formula C16H19NO3 and molecular weight 273.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(4-butan-2-yl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)benzonitrile
Also Known As: 4-[4-(butan-2-yl)-2,6,7-trioxabicyclo[2.2.2]oct-1-yl]benzonitrile, 4-(1-sec-Butyl-3,5,8-trioxabicyclo(2.2.2)octan-4-yl)benzonitrile, 4-(1-butan-2-yl-3,5,8-trioxabicyclo[2.2.2]octan-4-yl)benzonitrile, Benzonitrile, 4-(4-(butan-2-yl)-2,6,7-trioxabicyclo(2.2.2)oct-1-yl)-, 4-(1-butan-2-yl-3,5,8-trioxabicyclo[2.2.2]oct-4-yl)benzonitrile
| Molecular Formula | C16H19NO3 |
|---|---|
| Molecular Weight | 273.14 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 51.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 273.1365 |
| Heavy Atoms | 20 |
| Complexity | 381.0 |
Chemical Identifiers
| CAS Number | 1469-55-2 |
|---|---|
| SMILES | CCC(C)C12COC(OC1)(OC2)C3=CC=C(C=C3)C#N |
| InChIKey | CHEHCLBTSQWYAD-UHFFFAOYSA-N |
Product Overview
4-(1-sec-Butyl-3,5,8-trioxabicyclo(2.2.2)octan-4-yl)benzonitrile (CAS 1469-55-2), with molecular formula C16H19NO3 and molecular weight 273.14 g/mol. IUPAC: 4-(4-butan-2-yl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)benzonitrile.
Chemical Property Profile of 4-(1-sec-Butyl-3,5,8-trioxabicyclo(2.2.2)octan-4-yl)benzonitrile
Property Insights of 4-(1-sec-Butyl-3,5,8-trioxabicyclo(2.2.2)octan-4-yl)benzonitrile
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(1-sec-Butyl-3,5,8-trioxabicyclo(2.2.2)octan-4-yl)benzonitrile. With a topological polar surface area (TPSA) of 51.5 Ų, 4-(1-sec-Butyl-3,5,8-trioxabicyclo(2.2.2)octan-4-yl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(1-sec-Butyl-3,5,8-trioxabicyclo(2.2.2)octan-4-yl)benzonitrile has 0 hydrogen bond donor(s) and 4 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-(1-sec-Butyl-3,5,8-trioxabicyclo(2.2.2)octan-4-yl)benzonitrile?
The CAS number of 4-(1-sec-Butyl-3,5,8-trioxabicyclo(2.2.2)octan-4-yl)benzonitrile is 1469-55-2.
What is the molecular formula of 4-(1-sec-Butyl-3,5,8-trioxabicyclo(2.2.2)octan-4-yl)benzonitrile?
The molecular formula of 4-(1-sec-Butyl-3,5,8-trioxabicyclo(2.2.2)octan-4-yl)benzonitrile is C16H19NO3.
What is the molecular weight of 4-(1-sec-Butyl-3,5,8-trioxabicyclo(2.2.2)octan-4-yl)benzonitrile?
The molecular weight of 4-(1-sec-Butyl-3,5,8-trioxabicyclo(2.2.2)octan-4-yl)benzonitrile is 273.14 g/mol.
Where can I buy 4-(1-sec-Butyl-3,5,8-trioxabicyclo(2.2.2)octan-4-yl)benzonitrile?
You can request a quote for 4-(1-sec-Butyl-3,5,8-trioxabicyclo(2.2.2)octan-4-yl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(1-sec-Butyl-3,5,8-trioxabicyclo(2.2.2)octan-4-yl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(1-sec-Butyl-3,5,8-trioxabicyclo(2.2.2)octan-4-yl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.