5-Methyl-3-phenyl-4-isoxazolyl isothiocyanate
TL;DR: 5-Methyl-3-phenyl-4-isoxazolyl isothiocyanate (CAS 306934-97-4) is a chemical compound with molecular formula C11H8N2OS and molecular weight 216.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-isothiocyanato-5-methyl-3-phenyl-1,2-oxazole
Also Known As: 5-Methyl-3-phenyl-4-isoxazolyl isothiocyanate, 4-isothiocyanato-5-methyl-3-phenyl-1,2-oxazole, 4-isothiocyanato-5-methyl-3-phenylisoxazole, 5-METHYL-3-PHENYL-4-ISOXAZOLylisoTHIOCYANATE, Isoxazole,4-isothiocyanato-5-methyl-3-phenyl-
| Molecular Formula | C11H8N2OS |
|---|---|
| Molecular Weight | 216.04 g/mol |
| LogP | 3.38432 |
| Topological Polar Surface Area | 38.39 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 216.03574 |
| Heavy Atoms | 15 |
| Complexity | 512.6391 |
Chemical Identifiers
| CAS Number | 306934-97-4 |
|---|---|
| SMILES | CC1=C(C(=NO1)C2=CC=CC=C2)N=C=S |
Product Overview
5-Methyl-3-phenyl-4-isoxazolyl isothiocyanate (CAS 306934-97-4), with molecular formula C11H8N2OS and molecular weight 216.04 g/mol. IUPAC: 4-isothiocyanato-5-methyl-3-phenyl-1,2-oxazole.
Chemical Property Profile of 5-Methyl-3-phenyl-4-isoxazolyl isothiocyanate
Property Insights of 5-Methyl-3-phenyl-4-isoxazolyl isothiocyanate
The XLogP value of 3.38432 indicates that 5-Methyl-3-phenyl-4-isoxazolyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 38.39 Ų, 5-Methyl-3-phenyl-4-isoxazolyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-Methyl-3-phenyl-4-isoxazolyl isothiocyanate 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 5-Methyl-3-phenyl-4-isoxazolyl isothiocyanate?
The CAS number of 5-Methyl-3-phenyl-4-isoxazolyl isothiocyanate is 306934-97-4.
What is the molecular formula of 5-Methyl-3-phenyl-4-isoxazolyl isothiocyanate?
The molecular formula of 5-Methyl-3-phenyl-4-isoxazolyl isothiocyanate is C11H8N2OS.
What is the molecular weight of 5-Methyl-3-phenyl-4-isoxazolyl isothiocyanate?
The molecular weight of 5-Methyl-3-phenyl-4-isoxazolyl isothiocyanate is 216.04 g/mol.
Where can I buy 5-Methyl-3-phenyl-4-isoxazolyl isothiocyanate?
You can request a quote for 5-Methyl-3-phenyl-4-isoxazolyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Methyl-3-phenyl-4-isoxazolyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 5-Methyl-3-phenyl-4-isoxazolyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.