![[3-(4-Methylphenyl)-5-isoxazolyl]acetonitrile structure](/static/products/147/147503-06-8.webp)
[3-(4-Methylphenyl)-5-isoxazolyl]acetonitrile
TL;DR: [3-(4-Methylphenyl)-5-isoxazolyl]acetonitrile (CAS 147503-06-8) is a chemical compound with molecular formula C12H10N2O and molecular weight 198.07932 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetonitrile
Also Known As: [3-(4-methylphenyl)-5-isoxazolyl]acetonitrile|3-(4-Methylphenyl)isoxazole-5-acetonitrile|2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetonitrile|AK-087/42718263
Technical Specifications
| Molecular Formula | C12H10N2O |
| Molecular Weight | 198.07932 g/mol |
| XLogP | 2.1 |
| Topological Polar Surface Area (TPSA) | 49.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 198.07932 Da |
| Heavy Atoms | 15 |
| Complexity | 250.0 |
| SMILES | CC1=CC=C(C=C1)C2=NOC(=C2)CC#N |
| InChIKey | LRFIWXOXDMRQPF-UHFFFAOYSA-N |
Chemical Property Profile of [3-(4-Methylphenyl)-5-isoxazolyl]acetonitrile
Property Insights of [3-(4-Methylphenyl)-5-isoxazolyl]acetonitrile
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for [3-(4-Methylphenyl)-5-isoxazolyl]acetonitrile. With a topological polar surface area (TPSA) of 49.8 Ų, [3-(4-Methylphenyl)-5-isoxazolyl]acetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, [3-(4-Methylphenyl)-5-isoxazolyl]acetonitrile 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
What is the CAS number of [3-(4-Methylphenyl)-5-isoxazolyl]acetonitrile?
The CAS number of [3-(4-Methylphenyl)-5-isoxazolyl]acetonitrile is 147503-06-8.
What is the molecular formula of [3-(4-Methylphenyl)-5-isoxazolyl]acetonitrile?
The molecular formula of [3-(4-Methylphenyl)-5-isoxazolyl]acetonitrile is C12H10N2O.
What is the molecular weight of [3-(4-Methylphenyl)-5-isoxazolyl]acetonitrile?
The molecular weight of [3-(4-Methylphenyl)-5-isoxazolyl]acetonitrile is 198.07932 g/mol.
Where can I buy [3-(4-Methylphenyl)-5-isoxazolyl]acetonitrile?
You can request a quote for [3-(4-Methylphenyl)-5-isoxazolyl]acetonitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for [3-(4-Methylphenyl)-5-isoxazolyl]acetonitrile?
Yes, CoreyChem provides custom synthesis services for [3-(4-Methylphenyl)-5-isoxazolyl]acetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.