3,5-Dimethylisoxazole-4-carbonitrile
TL;DR: 3,5-Dimethylisoxazole-4-carbonitrile (CAS 31301-46-9) is a chemical compound with molecular formula C6H6N2O and molecular weight 122.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,5-dimethyl-1,2-oxazole-4-carbonitrile
Also Known As: 3,5-Dimethylisoxazole-4-carbonitrile, 3,5-dimethyl-1,2-oxazole-4-carbonitrile, 3,5-DIMETHYL-4-ISOXAZOLECARBONITRILE, dimethyl-1,2-oxazole-4-carbonitrile, AKOS PAO-1571
| Molecular Formula | C6H6N2O |
|---|---|
| Molecular Weight | 122.05 g/mol |
| LogP | 1.16312 |
| Topological Polar Surface Area | 49.82 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 122.04801 |
| Heavy Atoms | 9 |
| Complexity | 237.01184 |
Chemical Identifiers
| CAS Number | 31301-46-9 |
|---|---|
| SMILES | CC1=C(C(=NO1)C)C#N |
Product Overview
3,5-Dimethylisoxazole-4-carbonitrile (CAS 31301-46-9), with molecular formula C6H6N2O and molecular weight 122.05 g/mol. IUPAC: 3,5-dimethyl-1,2-oxazole-4-carbonitrile.
Chemical Property Profile of 3,5-Dimethylisoxazole-4-carbonitrile
Property Insights of 3,5-Dimethylisoxazole-4-carbonitrile
The XLogP value of 1.16312 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,5-Dimethylisoxazole-4-carbonitrile. With a topological polar surface area (TPSA) of 49.82 Ų, 3,5-Dimethylisoxazole-4-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,5-Dimethylisoxazole-4-carbonitrile 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
Frequently Asked Questions
What is the CAS number of 3,5-Dimethylisoxazole-4-carbonitrile?
The CAS number of 3,5-Dimethylisoxazole-4-carbonitrile is 31301-46-9.
What is the molecular formula of 3,5-Dimethylisoxazole-4-carbonitrile?
The molecular formula of 3,5-Dimethylisoxazole-4-carbonitrile is C6H6N2O.
What is the molecular weight of 3,5-Dimethylisoxazole-4-carbonitrile?
The molecular weight of 3,5-Dimethylisoxazole-4-carbonitrile is 122.05 g/mol.
Where can I buy 3,5-Dimethylisoxazole-4-carbonitrile?
You can request a quote for 3,5-Dimethylisoxazole-4-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,5-Dimethylisoxazole-4-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3,5-Dimethylisoxazole-4-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.