4-(1,1-Dimethylethyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo(2.2.2)octane-3-carbonitrile
TL;DR: 4-(1,1-Dimethylethyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo(2.2.2)octane-3-carbonitrile (CAS 114096-06-9) is a chemical compound with molecular formula C18H19NO3 and molecular weight 297.1365 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-tert-butyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile
Also Known As: 4-(1,1-Dimethylethyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo(2.2.2)octane-3-carbonitrile, 2,6,7-Trioxabicyclo(2.2.2)octane-3-carbonitrile, 4-(1,1-dimethylethyl)-1-(4-ethynylphenyl)-, (+-)-4-tert-Butyl-3-cyano-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo(2.2.2)octane, 2,6,7-Trioxabicyclo(2.2.2)octane-3-carbonitrile, 4-(1,1-dimethylethyl)-1-(4-ethynylphenyl)-, (+-)-, 4-t-butyl-3-cyano-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2,2,2]octane
Application Areas
Top 5 of 5 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C18H19NO3 |
| Molecular Weight | 297.1365 g/mol |
| XLogP | 2.8 |
| Topological Polar Surface Area (TPSA) | 51.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 297.1365 Da |
| Heavy Atoms | 22 |
| Complexity | 528.0 |
| SMILES | CC(C)(C)C12COC(OC1)(OC2C#N)C3=CC=C(C=C3)C#C |
| InChIKey | KOTGUJCMDOQJFB-UHFFFAOYSA-N |
Chemical Property Profile of 4-(1,1-Dimethylethyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo(2.2.2)octane-3-carbonitrile
Property Insights of 4-(1,1-Dimethylethyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo(2.2.2)octane-3-carbonitrile
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(1,1-Dimethylethyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo(2.2.2)octane-3-carbonitrile. With a topological polar surface area (TPSA) of 51.5 Ų, 4-(1,1-Dimethylethyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo(2.2.2)octane-3-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(1,1-Dimethylethyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo(2.2.2)octane-3-carbonitrile 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
What is the CAS number of 4-(1,1-Dimethylethyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo(2.2.2)octane-3-carbonitrile?
The CAS number of 4-(1,1-Dimethylethyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo(2.2.2)octane-3-carbonitrile is 114096-06-9.
What is the molecular formula of 4-(1,1-Dimethylethyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo(2.2.2)octane-3-carbonitrile?
The molecular formula of 4-(1,1-Dimethylethyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo(2.2.2)octane-3-carbonitrile is C18H19NO3.
What is the molecular weight of 4-(1,1-Dimethylethyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo(2.2.2)octane-3-carbonitrile?
The molecular weight of 4-(1,1-Dimethylethyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo(2.2.2)octane-3-carbonitrile is 297.1365 g/mol.
Where can I buy 4-(1,1-Dimethylethyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo(2.2.2)octane-3-carbonitrile?
You can request a quote for 4-(1,1-Dimethylethyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo(2.2.2)octane-3-carbonitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-(1,1-Dimethylethyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo(2.2.2)octane-3-carbonitrile?
Yes, CoreyChem provides custom synthesis services for 4-(1,1-Dimethylethyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo(2.2.2)octane-3-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.