3-Methylisoxazol-5-one
TL;DR: 3-Methylisoxazol-5-one (CAS 29871-83-8) is a chemical compound with molecular formula C4H5NO2 and molecular weight 99.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-2H-1,2-oxazol-5-one
Also Known As: 3-methyl-1,2-oxazol-5-ol, 5-Hydroxy-3-methylisoxazole, 3-Methylisoxazol-5-one, 3-methyl-2H-isoxazol-5-one, 3-methyl-2H-1,2-oxazol-5-one
| Molecular Formula | C4H5NO2 |
|---|---|
| Molecular Weight | 99.03 g/mol |
| LogP | 0.7 |
| Topological Polar Surface Area | 38.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 99.03203 |
| Heavy Atoms | 7 |
| Complexity | 128.0 |
Chemical Identifiers
| CAS Number | 29871-83-8 |
|---|---|
| SMILES | CC1=CC(=O)ON1 |
| InChIKey | BMPXDMCZKAPJDC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Methylisoxazol-5-one (CAS 29871-83-8), with molecular formula C4H5NO2 and molecular weight 99.03 g/mol. IUPAC: 3-methyl-2H-1,2-oxazol-5-one.
Chemical Property Profile of 3-Methylisoxazol-5-one
Property Insights of 3-Methylisoxazol-5-one
The XLogP value of 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methylisoxazol-5-one. With a topological polar surface area (TPSA) of 38.3 Ų, 3-Methylisoxazol-5-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methylisoxazol-5-one has 1 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-Methylisoxazol-5-one?
The CAS number of 3-Methylisoxazol-5-one is 29871-83-8.
What is the molecular formula of 3-Methylisoxazol-5-one?
The molecular formula of 3-Methylisoxazol-5-one is C4H5NO2.
What is the molecular weight of 3-Methylisoxazol-5-one?
The molecular weight of 3-Methylisoxazol-5-one is 99.03 g/mol.
Where can I buy 3-Methylisoxazol-5-one?
You can request a quote for 3-Methylisoxazol-5-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methylisoxazol-5-one?
Yes, KEHONG BIO provides custom synthesis services for 3-Methylisoxazol-5-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.